Laboratory Directed Research and Development Annual Report FY2014 Lawrence Livermore National Laboratory UCRL-TR-113717-14 About the Cover The primary emphasis of the LDRD Program is high-risk, high-reward research that creates innovative technical solutions for some of our nation's most difficult challenges in national and energy security. The cover shows several images from LDRD projects devoted to stockpile stewardship, advanced materials and manufacturing, high-performance computing, energy and climate, and bioscience and biosecurity. The large image in the middle is a simulation of multiple simultaneous physical phenomena of multiple materials depicted with software used to study the behavior of shocked materials and resulting fluid dynamics (LDRD project 14-SI-002). This capability underpins both energy and national security research, as well as computational foundations for a new breed of multiphysics codes being developed for emerging supercomputer architectures. The smaller simulation on top depicts a molten pool from the laser melting of small stainless-steel powder particles barely visible to the naked eye, for a project examining accelerated certification of additively manufactured metals (13-SI-002). The middle background across the front and back covers shows printed human microscopic vessels used to distribute oxygen and nutrients through several layers of tissue, enabling models for measuring the response to unknown chemical and biological agents (14-ERD-005). Finally, along the top and bottom are images of novel fracture-material capsules for use in hydraulic fracturing for natural gas and geothermal production that increase efficiency while minimizing environmental impacts (13-ERD-029). Available to DOE and DOE contractors from the Office of Scientific and Technical Information P.O. Box 62, Oak Ridge, TN 37831 Prices available from (423) 576-8401 or http://apollo.osti.gov/bridge/ Available to the public from the National Technical Information Service U.S. Department of Commerce 5285 Port Royal Rd. Springfield, VA 22161 http://www.ntis.gov/ or Lawrence Livermore National Laboratory Technical Information Department Digital Library http://www.llnl.gov/tid/Library.html Disclaimer This document was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government, Lawrence Livermore National Security, LLC, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial products, process, or service by trade name, trademark, manufacturer, or otherwise, does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or Lawrence Livermore National Security, LLC. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or Lawrence Livermore National Security, LLC, and shall not be used for advertising or product endorsement purposes. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. LDRD FY2014 ANNUAL REPORT i Acknowledgments The Laboratory Directed Research and Development Program extends its sincere appreciation to the principal investigators of fiscal year 2014 projects for providing the content of the annual report. The program also thanks the following members of the Laboratory Directed Research and Development Office for their many contributions to this publication: Barbara Jackson, administrator; Steve McNamara, computer specialist; Kathy Villela, resource manager; and Kristen Croteau, business manager. Scientific Editors Rokaya Al-Ayat, Eric Gard Publication Editors Jeffrey Sketchley, Ann Parker Art Director and Production Kitty Madison, Pam Williams ii LAWRENCE LIVERMORE NATIONAL LABORATORY Science and Technology on a Mission The Laboratory Directed Research and Development (LDRD) Program was conceived as a bold initiative to ensure that we maintain our scientific and technical vitality. Scientific and technical risk are essential attributes of an LDRD portfolio that expands Lawrence Livermore National Laboratory's capability to serve our national security missions. Our ongoing investments in LDRD continue to deliver long-term rewards for the Laboratory and the nation, supporting the full spectrum of national security interests encompassed by the missions of the Laboratory, the Department of Energy, and the National Nuclear Security Administration. Many of Livermore's programs trace their roots to research thrusts that began under LDRD sponsorship. By keeping the Laboratory at the forefront of research, maintaining and enhancing our core competencies, building new capabilities, and reaching beyond the immediate challenges toward the future, the LDRD Program enables us to pursue cutting-edge science and technology and deliver solutions for the nation's most challenging security issues. The LDRD Program is the largest single source of internal investment in our future. For fiscal year 2014, the LDRD Program supported 147 projects with an allocation of $78.2M. These projects were selected through an extensive peer-review process to ensure the highest scientific quality and mission relevance. The LDRD projects are consistent with the Laboratory's strategic plan and impact the Laboratory in four distinct ways: • Attracting and retaining the best and the brightest workforce by conducting world-class science, technology, and engineering • Maintaining our competency in those core areas where our missions mandate that we must be the best, and evolving these competencies as our missions change—these core competency areas are consistent with the science, technology, and engineering foundations as defined in the Laboratory's strategic plan • Developing capabilities in focus areas, guided by the strategic plan, where we have chosen to build or expand our expertise to meet our strategic vision • Looking beyond the immediate programs to future national security challenges The LDRD Program is a success story. Our projects continue to win national recognition for excellence through prestigious awards, papers published in peer-reviewed journals, and patents granted. With its reputation for sponsoring innovative projects, the LDRD Program is not only a major vehicle for attracting and retaining the best and the brightest technical staff, but for establishing collaborations with universities, industry, and other scientific and research institutions. By keeping the Laboratory at the forefront of science and technology, the LDRD Program enables us to meet our mission challenges, especially those of national security in an evolving global context. William H. Goldstein, Director LDRD FY2014 ANNUAL REPORT iii Contents Overview About Lawrence Livermore National Laboratory .................................................................................................................................................................2 About Laboratory Directed Research and Development...................................................................................................................................................2 About the FY2014 Laboratory Directed Research and Development Annual Report..................................................................................................3 Highlights of Accomplishments for the Fiscal Year...............................................................................................................................................................4 Awards and Recognition.............................................................................................................................................................................................................. 16 Program Metrics.............................................................................................................................................................................................................................. 34 Program Mission............................................................................................................................................................................................................................. 36 Program Structure.......................................................................................................................................................................................................................... 37 Advanced Materials and Manufacturing Novel Rare Earth Permanent Magnets, Scott McCall (12-ERD-013) ............................................................................................................................. 44 A Scalable Topological Quantum Device, George Chapline (12-ERD-027)................................................................................................................ 46 Dynamically Tunable Nanometer-Scale Materials: From Atomic-Scale Processes to Macroscopic Properties, Juergen Biener (12-ERD-035).................................................................................... 48 Accelerated Certification for Additively Manufactured Metals, Wayne King (13-SI-002)..................................................................................... 51 A Three-Dimensional Radioisotope Battery, Rebecca Nikolic (13-ERD-004) ............................................................................................................ 53 Micro-Reflector Array for High-Speed Directed-Light-Field Projection, Robert Panas (13-ERD-009).............................................................. 55 Rapid Synthesis, Functionalization, and Assembly of Nanometer-Scale Particles for Designer Materials, Thomas Han (13-ERD-022).......................................................................................................................................................................................................... 57 Theoretical and Computational Studies of Rare Earth Substitutes: A Test Bed for Accelerated Materials Development, Lorin Benedict (13-ERD-044)...................................................................................................................................................................................................... 59 High-Explosive Components Using Advanced Manufacturing Methods, Alexander Gash (13-ERD-051)..................................................... 60 iv LAWRENCE LIVERMORE NATIONAL LABORATORY Optimized Three-Dimensional Electrodes for Energy Storage, Eric Duoss (13-ERD-057).................................................................................... 62 Quantum Monte Carlo Benchmarks for Materials on Demand, Randolph Hood (13-ERD-067)........................................................................ 64 Strength and Phase Transformation Kinetics Under Dynamic Compression, Joel Bernier (13-ERD-078) ...................................................... 65 Nanometer-Scale Porous Designer Materials, Monika Biener (13-LW-031) .............................................................................................................. 66 Manipulation of Surface Plasmon Resonance by Programmable Nanometer-Scale Particle Assemblies, Tammy Olson (13-LW-066).......................................................................................................................................................................................................... 69 Transformative Catalysts for Nonconventional Feedstocks, Marcus Worsley (13-LW-099).................................................................................. 71 Deterministic Multifunctional Materials and Manufacturing Initiative, Christopher Spadaccini (14-SI-004)............................................... 74 Time-Dependent Measurement of Carbon Condensation and Void Collapse in Detonating High Explosives, Trevor Willey (14-ERD-018).......................................................................................................................................................................................................... 75 Structural Free-Standing Films with Atomic-Scale Thickness, Michael Stadermann (14-ERD-025)................................................................. 77 Ternary Alloy Development for Enhanced Safety and Performance of Fusion Systems, Wayne Meier (14-ERD-035)............................... 79 From Topological Surfaces to Magnetic Collapse of f-Shell Electron Quantum Materials, Jason Jeffries (14-ERD-041)........................... 80 Real-Time Adaptive X-Ray Optics, Lisa Poyneer (14-ERD-056)....................................................................................................................................... 82 Multifunctional Metamaterials, Mark Converse (14-ERD-064)....................................................................................................................................... 85 Advanced Synthesis and Characterization Techniques for Ultrahard Film Growth, Anthony van Buuren (14-ERD-067)......................... 87 Optimal Fabrication Methodologies for Additive Manufacturing, Todd Weisgraber (14-ERD-087)................................................................. 88 Extending Atomistic Simulation to Mesoscale in Time and Length, Tomas Oppelstrup (14-ERD-094).......................................................... 90 Modeling Materials Under Strongly Driven Conditions, Alfredo Correa Tedesco (14-ERD-103) ....................................................................... 92 Bioscience and Bioengineering Dynamical Imaging of Biomolecular Interactions, Matthias Frank (12-ERD-031)................................................................................................... 96 Carbon Nanometer-Scale Membrane Channels, Aleksandr Noy (12-ERD-073)....................................................................................................... 99 LDRD FY2014 ANNUAL REPORT v Comprehensive Study and Treatment of Major Depressive Disorder Using Electrical and Chemical Methods, Vanessa Tolosa (12-LW-008)......................................................................................................................................................................................................101 Unraveling the Physics of Nanometer-Scale Fluidic Phenomena at the Single-Molecule Level, Francesco Fornasiero (13-ERD-030).......................................................................................................................................................................................103 Optimizing Drug Efficacy through Pharmacogenomics-Driven Personalized Therapy, Gabriela Loots (13-ERD-042) ...........................105 Wonder Bugs and the Carbon Cycle: Characterizing the Carbon Metabolism of Thaumarchaeota, Anne Dekas (13-LW-032)...........106 Simulated Opening of the Glutamate Receptor for Enabling Alzheimer’s Treatment, Timothy Carpenter (13-LW-085) .......................108 In Vitro Chip-Based Human Investigational Platform, Satinderpall Pannu (14-SI-001).......................................................................................111 Biological Printing of Vasculature for Artificially Grown Tissue, Elizabeth Wheeler (14-ERD-005)..................................................................113 Analysis of a Metabolically Engineered Microbial Consortium for Optimal Production of Biofuels, Ali Navid (14-ERD-091)...............114 New Steady-State Viral Culturing Platform for Infectious-Disease Therapeutics, Maxim Shusteff (14-LW-077)........................................116 Biosecurity Computational Advancements in Countermeasures for Emerging Bio-Threats, Felice Lightstone (12-SI-004) ........................................120 Detection of Novel Infectious Agents from Clinical Samples Through Immunoglobulin M and Toll-Like Receptor Capture, Monica Borucki (13-ERD-020)..................................................................................................................................................................................................122 Cyclodextrin-Based Nanometer-Scale Scaffolds for Capture and Catalytic Degradation of Chemical Warfare Agents, Carlos Valdez (14-ERD-048).......................................................................................................................................................................................................124 Rapid Detection and Characterization of Emerging Foreign Animal Disease Pathogens, Crystal Jaing (14-ERD-081) ..........................126 Chemical and Isotopic Signatures Improving Resonance Ionization Mass Spectrometry for Next-Generation Nuclear Forensics, Brett Isselhardt (14-ERD-082)...........130 Computational Science and Engineering Computational Gyro-Landau Fluid Model for Tokamak Edge Plasmas, Xueqao Xu (12-ERD-022).................................................................134 High-Order Curvilinear Arbitrary Lagrangian–Eulerian Hydrodynamics, Tzanio Kolev (12-ERD-030)...........................................................140 vi LAWRENCE LIVERMORE NATIONAL LABORATORY Automatic Complexity Reduction for Electromagnetic Effects Simulation, Daniel White (12-ERD-038).....................................................143 Multiscale Capabilities for Exploring Transport Phenomena in Batteries, Brandon Wood (12-ERD-053) ....................................................146 Predictive Models for Target Response During Penetration, Tarabay Antoun (12-ERD-064)............................................................................149 Illuminating the Dark Universe with the Sequoia Supercomputer, Pavlos Vranas (13-ERD-023)....................................................................151 Fast Running Codes via High-Fidelity Reduced-Order Models, Kyle Chand (13-ERD-031)................................................................................154 Simulation of Engineering Fracture and Fragmentation, Jessica Sanders (13-ERD-047)...................................................................................155 Measuring Dark Energy with the Large Synoptic Survey Telescope, Michael Schneider (13-ERD-063) .......................................................157 Search for Metallic Hydrogen: An Advanced First-Principles Study, Miguel Morales-Silva (13-LW-004)......................................................159 A Coupled Seismic and Acoustic Simulation Capability, Arthur Rodgers (14-ERD-001) ....................................................................................161 Atmospheric Source Reconstruction with Uncertainty Quantification, Ronald Baskett (14-ERD-006) ........................................................163 Advanced Discretization Techniques for Paraxial Laser Propagation, Jeffrey Banks (14-ERD-032)................................................................165 Exploiting the Gemini Planet Imager: Revolutionary Exoplanet Science and Advanced Adaptive Optics, Stephen Ammons (14-ERD-076).............................................................................................................................................................................................167 Cyber Security, Space, and Intelligence First-Principles Materials Characterization and Optimization for Ultralow-Noise Superconducting Qubits, Vincenzo Lordi (12-ERD-020)....................................................................................................................................................................................................172 Network Simulation and Its Applications, Peter Barnes (12-ERD-024) .....................................................................................................................175 Continuous Network Cartography, Celeste Matarazzo (13-SI-004)............................................................................................................................176 Radio-Frequency Noise in Superconducting Devices, Sergey Pereverzev (13-ERD-016)...................................................................................179 Scalable, Revealing Factorizations of Directed Graphs and Hypergraphs, Van Henson (13-ERD-072) .........................................................181 Cooperative Constellations: Resilient, Persistent, and Flexible Satellite Systems, Michael Pivovaroff (14-SI-005) ...................................184 Improved Sensor Performance Using Innovative Algorithms, Milton Smith (14-ERD-039)..............................................................................186 Energy and Climate Creating Optimal Fracture Networks for Energy Extraction, Frederick Ryerson (11-SI-006).............................................................................190 LDRD FY2014 ANNUAL REPORT vii Large-Scale Energy System Models: Optimization Under Uncertainty, Thomas Edmunds (11-ERD-076)...................................................195 A New Approach for Reducing Uncertainty in Biospheric Carbon Dioxide Flux, Sonia Wharton (12-ERD-043) .......................................197 Forecasting and Uncertainty Quantification of Power from Intermittent Renewable Energy Sources, Wayne Miller (12-ERD-069).......................................................................................................................................................................................................200 Reactive Materials for Hydraulic Fracturing, Roger Aines (13-ERD-029) ..................................................................................................................204 Selecting Better Models for Climate Change Detection and Attribution, Benjamin Santer (13-ERD-032)..................................................205 Large-Scale Integrated Electric Transmission and Distribution Grid Dynamic Simulation, Liang Min (13-ERD-043)..............................207 Enzyme-Embedded, Microstructural Reactors for Industrial Biocatalysis, Sarah Baker (14-ERD-010)..........................................................209 Enabling Multiscale Simulations of Atmospheric Flow over Complex Terrain in Earth System Models, Katherine Lundquist (14-ERD-024) ........................................................................................................................................................................................210 Wetlands as a Source of Atmospheric Methane: A Multiscale and Multidisciplinary Approach, Karis Mcfarlane (14-ERD-038).........212 Real-Time Microseismic Processing for Induced Seismicity Hazard Detection, Eric Matzel (14-ERD-051) ..................................................214 Statistical and Dynamical Approaches to Probabilistic Decadal Climate Prediction, Gardar Johannesson (14-ERD-095)....................217 Detecting and Partitioning Carbon Dioxide Fluxes, Jessica Osuna (14-LW-079) ..................................................................................................218 Testing Hypotheses of the Little Ice Age and Holocene Climate Change, Susan Zimmerman (14-LW-091) ..............................................220 High-Energy-Density Science Extreme Compression Science, Jon Eggert (12-SI-007)..................................................................................................................................................224 Strength in Metals at Ultrahigh Strain Rates, Jonathan Crowhurst (12-ERD-042) ................................................................................................227 Equation of State of Polymers Under Extreme Conditions with Quantum Accuracy, Nir Goldman (12-ERD-052)...................................230 Pair-Plasma Creation Using the National Ignition Facility, Hui Chen (12-ERD-062) .............................................................................................232 Generation and Characterization of Matter at Extreme Gigabar Pressures at the National Ignition Facility, Andrea Kritcher (13-ERD-073)..................................................................................................................................................................................................236 Physical States and Processes in Inertial-Confinement Fusion: Matter at Extreme Energy Density, Gilbert Collins (14-SI-003)..........239 Plasma Interactions with Mixed Materials and Impurity Transport, Thomas Rognlien (14-ERD-101)...........................................................241 viii LAWRENCE LIVERMORE NATIONAL LABORATORY Developing a Compact, High-Power Pulsed Generator System, Robert Yamamoto (14-LW-009)..................................................................243 High-Performance Computing An Open Framework to Explore Node-Level Programming Models for Exascale Architectures, Chunhua Liao (12-ERD-026) ...........246 A Linearly Scalable Algorithm for First-Principles Molecular Dynamics at Exascale, Jean-Luc Fattebert (12-ERD-048).........................248 Whole-Heart Modeling on High-Performance Computing Systems, David Richards (13-ERD-035) .............................................................251 Task Mapping on Complex Computer Network Topologies for Improved Performance, Abhinav Bhatele (13-ERD-055) ....................253 Scalable High-Order Computational Multiphysics at Extreme Scale, Charles Still (14-SI-002) ........................................................................255 Parallel Time Integration for High-Performance Computing, Jacob Schroder (14-ERD-013)...........................................................................258 Computation Power at Scale, Barry Rountree (14-ERD-065) ........................................................................................................................................260 Inertial-Confinement Fusion Science and Technology Hydrogen Ice Layers for Inertial-Confinement Fusion Targets, Bernard Kozioziemski (12-ERD-032)............................................................264 Next-Generation Process for Tritium Recovery from Fusion Power-Plant Blankets, Susana Reyes (13-ERD-056).....................................266 Transient Loading Effects on Structural Materials for Laser Inertial Fusion Energy, Ryan Hunt (13-ERD-058)...........................................267 High-Temperature Plasma Chemistry Kinetics Test Bed, Michael Armstrong (14-ERD-077).............................................................................269 Information Systems and Data Science Adaptive Sampling Theory for Very-High-Throughput Data Streams, Ana Paula de Oliveira Sales (11-ERD-035)....................................272 Efficient and Accurate Metagenomics Search Using a k-mer Index Stored in Persistent Memory, Jonathan Allen (12-ERD-033).....273 Coupled Segmentation of Industrial Computed Tomographic Images, Peer-Timo Bremer (13-ERD-002)..................................................276 Data-Centric Computing Architecture, Maya Gokhale (13-ERD-025) .......................................................................................................................278 A Hybrid Content- and Concept-Based Approach to Large-Scale Video Analytics, Douglas Poland (13-ERD-046).................................280 Planetary-Scale Agent Simulations, Peter Barnes (14-ERD-062) .................................................................................................................................282 LDRD FY2014 ANNUAL REPORT ix The Livermore Brain: Massive Deep-Learning Networks Enabled by High-Performance Computing, Barry Chen (14-ERD-100)......283 Lasers and Optical Materials Science and Technology Probing Atomic-Scale Transient Phenomena Using High-Intensity X Rays, Stefan Hau-Riege (12-ERD-021)............................................288 High-Fluence, Multipulse Laser Surface Damage: Absorbers, Mechanisms, and Mitigation, Jeffrey Bude (12-ERD-023) .....................291 Novel Multiple-Gigahertz Electron Beams for Advanced X-Ray and Gamma-Ray Light Sources, David Gibson (12-ERD-040)...........293 Ionic Dopant Pairs for High-Fluence Filters, Kathleen Schaffers (12-ERD-041)......................................................................................................296 Laser Lethality Experimentation, Modeling, and Simulation Capability, W. Howard Lowdermilk (12-ERD-050) ......................................298 Multilayer Thin-Film Science for Core Missions, Regina Soufli (12-ERD-055) .........................................................................................................301 The Next Generation of Gamma-Ray Sources: Dual-Isotope Notch Observation, Christopher Ebbers (12-ERD-060) ............................303 Giga-Shot Optical Laser Demonstrator, Robert Deri (13-SI-001).................................................................................................................................305 A Compact, Femtosecond Hard X-Ray Source for Materials Characterization and High-Energy-Density Science, Felicie Albert (13-LW-076).........................................................................................................................................................................................................307 Enhancing Laser-Driven Ion Beams by Self-Guiding of Intense and Ultrashort Laser Pulses in Plasma, Derrek Drachenberg (13-FS-006)............................................................................................................................................................................................310 Picosecond Laser Interactions with Materials: Mechanisms, Material Lifetime, and Performance Optimization, Ted Laurence (14-ERD-014) ......................................................................................................................................................................................................312 Thermal Management of High-Heat-Flux Laser Diodes Using Liquid-to-Vapor Phase Change, Jack Kotovsky (14-ERD-040).............313 Understanding the Creation and Reduction of Surface Microscale Roughness During Processing of Glass Optics, Tayyab Suratwala (14-ERD-042)..............................................................................................................................................................................................315 Multichannel Air-Guiding Fibers to Transport Extreme Laser Beams and Enable High-Flux Particle Accelerators, Michael Messerly (14-ERD-070)...............................................................................................................................................................................................316 Short-Wavelength, High-Power Fiber-Laser Sources, Paul Pax (14-ERD-078) ........................................................................................................318 High-Average-Power Diffraction Pulse Compression Gratings Enabling Next-Generation Ultrafast Laser Systems, Leon Haefner (14-ERD-084)......................................................................................................................................................................................................320 x LAWRENCE LIVERMORE NATIONAL LABORATORY Laser–Matter Coupling Mechanisms Under Varying Chemical and Particulate Surface Configurations, Manyalibo Matthews (14-ERD-098).......................................................................................................................................................................................322 Nuclear Science and Technology Ultrahigh-Burn-Up Nuclear Fuels, Patrice Erne Turchi (12-SI-008)..............................................................................................................................326 Forward Path to Discovery at the Large Hadron Collider, Douglas Wright (12-ERD-051)..................................................................................332 Physics Beyond Feynman, Peter Beiersdorfer (12-LW-026)...........................................................................................................................................333 Neutron Star Science with the Nuclear Spectroscopic Telescope Array, Julia Vogel (13-ERD-033)................................................................335 Radiochemical Measurements of Nuclear Reactions at the National Ignition Facility, Dawn Shaughnessy (13-ERD-036)...................337 Complex Electronic Structure of Rare Earth Activators in Scintillators, Per Daniel Aberg (13-ERD-038)......................................................339 Hard X-Ray Mirrors for Nuclear Security, Marie-Anne Descalle (13-ERD-048)........................................................................................................342 Why Is Nuclear Matter So Red?, Darren Bleuel (13-LW-003) .........................................................................................................................................343 Search for Lanthanide Covalency for Enhanced Rare Earth Separations, Edmond Lau (13-LW-048)............................................................345 Electromagnetic Manipulation of Nuclear Decay, Robert Casperson (13-LW-065)..............................................................................................346 Nuclear Fission in a Plasma, Walid Younes (14-ERD-034)...............................................................................................................................................348 The World’s Lowest Nuclear State in Thorium-299m, Stephan Friedrich (14-LW-073)........................................................................................350 Solving the Reactor Antineutrino Anomaly, Stephen Padgett (14-LW-087)...........................................................................................................351 Stockpile Stewardship The Role of Plasma Electromagnetic Fields in Anomalous Mass Diffusion: Applications to High-Energy-Density Science, Peter Amendt (11-ERD-075) .....................................................................................................................................................................................................354 Transport Properties of Dense Plasmas and a New Hybrid Simulation Technique for Matter at Extreme Conditions, Frank Graziani (12-SI-005) .........................................................................................................................................................................................................355 Asteroid Deflection, Paul Miller (12-ERD-005) ...................................................................................................................................................................358 Predicting Weapon Headspace Gas Atmosphere for Modeling Component Compatibility and Aging, Elizabeth Glascoe (12-ERD-046)..............................................................................................................................................................................................362 LDRD FY2014 ANNUAL REPORT xi A Model-Reduction Approach to Line-By-Line Calculations for Opacity Codes, Carlos Iglesias (12-ERD-047)..........................................365 Early-Phase Hydrodynamic Instability Development in National Ignition Facility Capsules, Daniel Clark (12-ERD-058) ......................367 Theory and Simulation of Large-Amplitude Electron Plasma and Ion Acoustic Waves with an Innovative Vlasov Code, Richard Berger (12-ERD-061)....................................................................................................................................................................................................370 New Energetic Materials, Philip Pagoria (12-ERD-066)...................................................................................................................................................374 Application of Imposed Magnetic Fields to Ignition and Thermonuclear Burn at the National Ignition Facility, L. John Perkins (14-ERD-028) ...................................................................................................................................................................................................376 Advanced Double-Shell Target Designs for Inertial Fusion Energy, Peter Amendt (14-ERD-031) ..................................................................378 2 Overview LAWRENCE LIVERMORE NATIONAL LABORATORY About Lawrence Livermore National Laboratory A premier applied-science laboratory, Lawrence Livermore National Laboratory (LLNL) has a mission of strengthening the United States' security by developing world-class science, technology, and engineering. Lawrence Livermore is renowned for • Physicists, chemists, biologists, engineers, computer scientists, and other researchers working together in multidisciplinary teams to achieve technical innovations and scientific breakthroughs • Serving as a science and technology resource to the U.S. government and as a partner with industry and academia • Pushing the frontiers of knowledge to build the scientific and technological foundation that will be needed to address global security issues of the future One of three Department of Energy (DOE)/National Nuclear Security Administration (NNSA) laboratories, LLNL is managed by the Lawrence Livermore National Security, LLC. Since its inception in 1952, the Laboratory has fostered an atmosphere of intellectual freedom and innovation that attracts and maintains the world-class workforce needed to meet its challenging science- and technology-based missions. Laboratory Directed Research and Development The LDRD Program, established by Congress at all DOE national laboratories in 1991, is LLNL's most important single resource for fostering excellence in science and technology for today's needs and tomorrow's challenges. The LDRD internally directed research and development funding at LLNL enables high-risk, potentially high-payoff projects at the forefront of science and technology. The LDRD Program at Livermore serves to • Support the Laboratory's missions, strategic plan, and foundational science • Maintain the Laboratory's science, technology, and engineering vitality • Promote recruiting and retention • Pursue collaborations • Generate intellectual property • Strengthen the U.S. economy Overview LDRD FY2014 ANNUAL REPORT 3 Myriad LDRD projects over the years have made important contributions to every facet of the Laboratory's mission and strategic plan, including its commitment to nuclear, global, energy, and environmental security, as well as cutting-edge science and technology and engineering in high-energy-density matter, high-performance computing and simulation, advanced material and manufacturing, data science, lasers and optical systems and energy manipulation. The FY 2014 Laboratory Directed Research and Development Annual Report The LDRD annual report for fiscal year 2014 (FY14) provides a summary of LDRD-funded projects for the fiscal year and consists of two parts: Overview: A broad description of the LDRD Program, highlights of accomplishments and awards for the year, program statistics, and the LDRD portfolio-management process. Project Summaries: A summary of each project, submitted by the principal investigator. Project summaries include the scope, motivation, goals, relevance to DOE/NNSA and LLNL mission areas, the technical progress achieved in FY14, and a list of selected publications and presentations that resulted from the research. Project summaries for the annual report are organized in sections by research category (in alphabetical order). Within each research category, projects appear for the various groups including Strategic Initiative (SI), Exploratory Research (ER), Laboratory-Wide (LW), and Feasibility Study (FS). Each project is assigned a unique tracking code, an identifier that consists of three elements. The first is the fiscal year the project began, the second represents the project category, and the third identifies the serial number of the proposal for that fiscal year. For example, 14-ERD-100 means the project began in FY14 and falls in the ER project category. The three-digit number (100) represents the serial number for this proposal. 4 Overview LAWRENCE LIVERMORE NATIONAL LABORATORY Highlights of Accomplishments for the Fiscal Year In FY14, the LDRD Program at LLNL continued to be extremely successful in supporting research at the forefront of science, technology, and engineering, providing new concepts for core missions, and creating an exciting research environment that attracts and retains outstanding young talent to the Laboratory. Wide-ranging projects for this fiscal year exemplify LDRD's noteworthy research in support of the Laboratory's long-range strategic science and technology plan, the Investment Strategy for Science, Technology and Engineering, as well as for critical national needs. Here, we provide highlight examples of projects supporting various strategic focus areas and core competencies. Advanced Materials and Manufacturing In industries such as defense, aerospace, and medicine, the manufacturing processes and materials used to produce critical components must be formally qualified to ensure they perform to specification, as failure could prove disastrous. The extensive empirical testing and evaluation required to develop a material and qualify a component often encompass many thousands of individual tests, at a cost of millions of dollars and 5 to 15 years of effort. Additive manufacturing can speed the development of complex designs, accelerating the development cycle and enabling customization. However, to realize its full potential, the processes to qualify components and certify systems must also be accelerated. An LDRD project is employing modeling, simulation, process optimization, experiment design, in-place sensing, and uncertainty quantification for the accelerated certification of metals produced by additive manufacturing, with the goal of guiding the process to yield optimized properties and performance (13-SI-002). Rather than undertaking exhaustive experimentation, the research team borrows a formula that has proven highly effective for stockpile stewardship work: modeling and simulation paired with targeted experiments and guided by data mining and uncertainty quantification. In turn, the results of this LDRD project may, with additional development effort, be applied to Livermore's nuclear stockpile mission. Nuclear engineers and additive manufacturing experts are presently exploring how their methods could benefit weapons refurbishment endeavors. In the first two years of the project, the team of computational experts has built and begun testing platforms for its multiscale modeling and data-mining efforts. They have • Demonstrated defect mitigation and computed residual stresses in a part that will be produced • Validated residual stress predictions with experiments • Demonstrated an initial modeling capability incorporating surface tension • Demonstrated powder melt and gas bubble migration and measured powder-bed thermal properties for the powder model With these platforms, the researchers are progressing toward understanding and optimizing the rapid heating, melting, cooling, and solidification processes at the heart of metal additive manufacturing. [Caption] Simulation of laser melting of a powder layer showing consolidation by surface tension and gravity and the molten pool in the middle. Overview LDRD FY2014 ANNUAL REPORT 5 Biosecurity Utilizing the Laboratory's text-mining capability and world-class expertise in high-performance computing, LDRD researchers are addressing the national need to develop medical countermeasures against emerging bio-threats. This requires accelerating the drug development process. With the project "Computational Advancements in Countermeasures for Emerging Bio-Threats" (12-SI-004), investigators worked to develop capabilities to predict bodily absorption, distribution, metabolism, and excretion of drugs (pharmacokinetics) and adverse side effects in the initial optimization stage to enable successful clinical outcomes for drug candidates. The LDRD project combines systems biology, physiologically based pharmacokinetics modeling, biophysics, computational chemistry, and informatics to create a predictive capability based on a drug candidate's chemical structure. The successful conclusion of this project resulted in • Establishing a credible capability for an all-computational prediction of drug side effects • Predicting drug interactions with molecules not targeted • Linking molecular interactions to pharmacokinetics • Predicting penetration of the brain's blood barrier • Providing software as an in-house resource and to external investigators In a December 2013 Journal of Chemical Information and Modeling article, the researchers reported on their high-throughput virtual screening of compound databases using high-performance computing to access the binding affinities between molecular compounds and drug targets in the early stage of structure-based drug design. A notable feature of their computing pipeline is an automated cellular receptor scheme with unsupervised binding-site identification. For the project as a whole, the team determined their approach can outperform, for particular adverse drug reaction classes, the best competing model that uses freely available experimental data. They have been invited to submit a grant to the National Institutes of General Medical Sciences to continue using high-performance computing to predict adverse drug reactions of drugs and drug candidates. [Caption] Predicting the binding of drugs to metabolizing enzymes. 6 Overview LAWRENCE LIVERMORE NATIONAL LABORATORY Bioscience and Bioengineering Building upon the success of a research effort to develop a platform for primary human sensory nerve cells that bring information from the body's periphery to the spinal cord (dorsal root ganglion cells), LDRD researchers are developing an "In Vitro Chip-Based Human Investigational Platform" (14-SI-001) to integrate human organ systems into an instrumented, microfluidic platform. Called the iCHIP, it is envisioned to be a highly integrated, multiple-organ, human-relevant in vitro platform (outside the body) to reproduce in vivo (inside the body) physiological response. The research team intends to develop tissue systems that include • Dorsal root ganglia • Central nervous system nerve cells • Blood brain barrier cells that separate circulating blood from the brain extracellular fluid • Heart tissue This platform could be used to rapidly assess and predict the toxicity, safety, and efficacy of countermeasures against chemical and biological agents. The team's research will reduce preclinical testing and improve relevance to clinical outcomes with technologies that utilize in vitro platforms with primary human cells organized in a physiologically relevant manner. The platform will also enable investigation of the mechanisms of infection for emerging threats, and it will be used to understand the evolution of threats in human tissue. In FY14, the team has demonstrated the viability of an in vitro collection of human sensory nerve cells for one month, recording reactions to a chemical irritant with an embedded electrode array. Maintenance of nonhuman nerve cells was achieved for more than three months. In addition, they have incorporated an automated fluidic delivery system to the investigational platform, and performed the first correlated simultaneous optical and electrical recording of cells' response to chemical exposure. [Caption] Electrode arrays are embedded in an automated fluidic device to record nerve cell response to chemical exposure. Overview LDRD FY2014 ANNUAL REPORT 7 Chemical and Isotopic Signatures A study of fallout melt glass formation from a near-surface nuclear test published in a July 2014 online edition of the Journal of Radioanalytical and Nuclear Chemistry presented major element and actinide composition data from a population of aerodynamically shaped fallout glass samples from a single near-surface nuclear detonation. Work relevant to the Laboratory's core competency in chemical and isotopic signatures was supported by the LDRD project "Improving Resonance Ionization Mass Spectrometry for Next-Generation Nuclear Forensics" (14-ERD-082). The project's aim is to address research issues related to the isotopic analysis of low-abundance materials, such as those found in early solar system materials or nuclear fallout. Today these issues limit the ability to answer fundamental chemistry questions about the genesis of the solar system or to rapidly quantify actinide isotope ratios in fallout. Researchers are using resonance ionization mass spectrometry to rapidly and accurately quantify isotope ratios for materials including plutonium, uranium, magnesium, beryllium, and lithium. The technique is a high-sensitivity, elementally selective, laser-based form of mass spectrometry that offers the potential to determine isotopic composition of materials without sample preparation. The major element compositions of the fallout glass samples they analyzed indicate that • Composition of local geology is a primary control on the bulk chemistry of the fallout • Vaporized, residual fuel was incorporated into the melts prior to solidification, likely within seconds, based on uranium isotopic compositions • Compositions are consistent with two-component mixing between naturally occurring uranium and residual uranium fuel Although the samples were not the direct result of condensation from the bomb-produced vapor, the samples must have incorporated primary condensates, which dominate the uranium in the glasses examined. This suggests that such glassy fallout materials may be of high value for nuclear forensic investigations. These observations also highlight a need to understand the microscopic-scale features in these materials to unravel the formation processes of condensation, agglomeration, mixing, and diffusion. [Caption] The LION (laser ionization of neutrals) instrument at Lawrence Livermore will accelerate development of resonance ionization mass spectrometry to characterize nuclear materials. 8 Overview LAWRENCE LIVERMORE NATIONAL LABORATORY Computational Science and Engineering In response to the vulnerability of surface facilities, many potential adversaries around the world have constructed spaces deep underground to house particularly important strategic assets. Many of these spaces are presumably intended to hide or protect lethal military equipment and activities, including weapons of mass destruction. The U.S. is confronted with an array of thousands of buried and hardened targets, many of which are beyond the reach of conventional weapons. The objective of a final-year LDRD project was to develop new high-fidelity, three-dimensional modeling capabilities, with computational science and engineering, for predicting conventional penetrator performance against such targets (12-ERD-064). To develop this modeling capability, investigators used a physics-based approach that makes use of small-size simulations to account for material heterogeneities and deformation mechanisms such as fracture, fragmentation, pulverization, and granular mechanics. The goal was to model the response of materials to extreme dynamic-loading environments such as those encountered during the interaction of an earth penetrator with a geologic target or the interaction of a bullet or a shaped charge with ceramic armor. This modeling framework will support the design of advanced penetrating weapons that are smaller, lighter, faster, and more effective against hardened and deeply buried targets. Also, this work will make it possible to design more efficient transparent ceramic armor capable of providing superior protection against a wide range of threats, including shaped charges and improvised explosive devices. The project resulted in • Development of procedures for simulating discrete fracture and fragmentation for coordinated computations in parallel computer systems • Simulations of unprecedented details to examine the microscopic structural processes that govern deformation and failure in concrete • Development of a large-scale model suitable for performing simulations of penetration into concrete and other geologic targets Researchers are now arranging for a new project for the joint DOE and Department of Defense Munitions Technology Development Program in FY16 that will focus on modeling of concrete for penetration applications at multiple scales, from large to small. [Caption] Small-scale simulations of cylindrical concrete samples were used to understand deformation and failure mechanisms to create a model for the response of concrete to a penetrating object. Overview LDRD FY2014 ANNUAL REPORT 9 Cyber Security, Space, and Intelligence Information warfare is the new art of subverting an enemy in the new battles of the 21st century and beyond. The "Continuous Network Cartography" project (13-SI-004), supporting the Laboratory's cybersecurity strategic focus area, promises to provide network mapping and analytics for the continuous monitoring of computer network components and activities, as well as techniques for mapping and situational awareness to detect noncooperative, complex, or adversarial intrusion, denial, or deception cyber tactics. Researchers propose to build continuous network cartography (mapping) capabilities and analytics that apply machine-learning and statistical methods for understanding network activities. This project also focuses on mapping and inferring hidden or obfuscated network components. These two focus areas directly address the gaps and limitations of today's network-mapping technologies and seek to provide a view of an activity or behavior, enhancing a computer analyst's ability to make timely decisions and effectively change the outcome of a cyber attack. Thus far, the team has • Created an integrated change-detection framework (dTrend) and evaluated it with real data, as well as presented the dTrend output in an interactive multiple-timescale visualization • Developed an interactive visualization tool as a step toward incorporating human analysts in the loop • Created an interactive continuous mapping interface for controlling network mapping setup and execution Another LLNL cybersecurity tool that received early-stage support from this project was one of eight cutting-edge technologies that was showcased to Silicon Valley venture capitalists under the Department of Homeland Security's Transition to Practice Program. The tool, Net_Mapper, is designed to find anything attached to the network: devices, open ports, communication paths, routing directives, and the processing of transactions between hosts and users of the computer network. The tool is designed to find everything one would expect and more, according to the designers. [Caption] Assaults on stand-alone and networked computers, called cyber attacks, are escalating in frequency and severity. 10 Overview LAWRENCE LIVERMORE NATIONAL LABORATORY Energy and Climate Water use in hydraulic fracturing for natural gas production is strongly affected by the need to drive materials, known as proppants, which are typically rounded sand grains, into the created fracture to hold it open during gas production. An LDRD team is developing and demonstrating a new fracture material (13-ERD-029) that will eliminate the environmental problems associated with treating and reusing the water treated with a complex mixture of thickeners and friction reducers that enable the fluid to be sufficiently viscous to move the dense sand particles. The team will develop the materials science and engineering to allow transport and reaction under specific conditions, which could be applied in many other fields. They will also provide experimental support for the necessary engineering and theoretical science, allowing them to demonstrate the applicability of their new fracture material while developing a strong base of new knowledge about fracture flow of particulates and proppants. The goal is to create a neutral-density proppant composed of a reactive material encapsulated in a silicone shell, which reacts within the fracture to become very strong and expansive. Success will improve both the efficiency and environmental impact of natural gas production. In FY14, the team • Created the first temperature-set proppants, which have a liquid core inside a polymer shell • Demonstrated that during transport the proppants are malleable and of neutral density, ensuring deep placement • Demonstrated the proppants set to solids when exposed to temperatures greater than 70°C The team obtained x-ray images of these proppant capsules inside laboratory samples of Marcellus shale from the Appalachian Basin using an x-ray tomography system, as well as optical images using printed, transparent versions of the same fractures. In the coming year, they will create a mineral filling for the proppant capsules that not only sets, but slowly expands upon curing, and demonstrate scale-up of production to enable large-scale use of these materials. It is expected that the proppants will be initially licensed for use in shale gas operations. [Caption] Newly developed fracture capsules for natural gas production being produced with a liquid core inside a polymer shell. Overview LDRD FY2014 ANNUAL REPORT 11 High-Energy Density Science The recent discovery of more than a thousand planets outside our solar system, together with the significant push to achieve inertial-confinement fusion in the laboratory, has prompted a renewed interest in how dense matter behaves at millions to billions of atmospheres of pressure. The LDRD project "Extreme Compression Science" (12-SI-007) • Developed x-ray diffraction experiments that showed the elemental structure phase transition in magnesium oxide for the first time • Supported the development of several new diagnostic techniques for high-power laser-driven compression experiments • Achieved the first-ever shock melting and refreezing diffraction experiment In a July 2014 Nature article, the LDRD researchers describe their ramp-compression measurements for diamond, achieving a peak pressure equivalent to 50 million atmospheres. These equation-of-state data can now be compared to first-principles density functional calculations and theories long used to describe matter present in the interiors of giant planets, in stars, and in inertial-confinement fusion experiments. Their data also provided new constraints on mass–radius relationships for carbon-rich planets. The researchers examined phase transitions or equation of state for iron, tin, molybdenum, iron oxide, silicon dioxide, titanium, bismuth, sodium chloride, aluminum oxide, and aerogels under extreme compressions. The project helped enable target-diffraction diagnostic platforms at Livermore's National Ignition Facility operating at one billion times the pressure at sea level, and resulted in over 20 articles in peer-reviewed scientific journals including Science, Nature, the Journal of Applied Physics, and Physical Review Letters. Investigators will take active roles in the development of laser-driven compression experiments at the Linac Coherent Light Source at the SLAC National Accelerator Laboratory at Stanford, the Dynamic Compression Sector at the Advanced Photon Source at Argonne National Laboratory, the European X-Ray Free Electron Laser facility in Germany, and the OMEGA laser in Rochester, New York. [Caption] Laser compression experiments employing a layered diamond target that absorbs x-ray energy when laser beams converge inside the target capsule. Measuring the speed at which each sample thickness moves helps researchers better understand material behavior at high pressure. 12 Overview LAWRENCE LIVERMORE NATIONAL LABORATORY Inertial-Confinement Fusion Science and Technology A model of the thermal transport inside of a laser-ignition fusion target shell, as well as a process model to test ideas for improving the rate of producing ignition-quality fuel layers has been developed for an LDRD project examining "Hydrogen Ice Layers for Inertial-Confinement Fusion Targets" (12-ERD-032). Targets for inertial-confinement fusion comprise layers of condensed hydrogen fuel inside spherical capsules. The layers must be easily reproducible and very smooth. Numerous experiments have shown that these requirements can only be met by using a nearly perfect single crystal of solid hydrogen. The formation of these high-quality layers depends on creating and isolating a single crystal of the solid and then slowly cooling the melt to freeze the remaining liquid. The current success rate of this process is subject to the random nature of nucleation and the resulting seed crystal used to grow these layers. This method results in a range of layer qualities, many of which do not meet target specifications. The LDRD researchers worked to develop a deterministic seeding process leading to reproducible high-quality target ice layers. In a Journal of Applied Physics article in 2014, the researchers concluded that generation of deuterium–tritium seed crystals in a confined geometry is governed by three effects: self-heating from tritium decay, external thermal environment, and latent heat of phase change at the boundary between hydrogen liquid and vapor. For this LDRD project, the team • Developed an experimental system that can be used to test the super-cooling of hydrogen on new substrate template materials • Found that rare-gas solids promote nucleation of solid hydrogen better than other materials and were important in aiding the process of understanding super-cooling effects • Determined that highly ordered graphite promotes solid nucleation nearly as well as the rare gases, and is more practical to implement The project researchers will collaborate with the Laboratory for Laser Energetics at the University of Rochester and the Schafer Corporation in Livermore on identifying additional template candidates and testing these with the experimental platform created during this project. [Caption] Computed evaporation-driven velocity field in the hydrogen vapor (shown as arrows) for research into the growth of high-quality hydrogen layers used for laser fusion research. Overview LDRD FY2014 ANNUAL REPORT 13 Lasers and Optical Materials Science and Technology An LDRD project seeking to determine the physical mechanisms of initiation of high-radiant-exposure damage in optical materials for lasers (12-ERD-023), found that increases in the laser damage threshold of fused silica have been driven by the successive elimination of near-surface damage precursors such as polishing residue, fractures, and inorganic salts. In this work, described in a December 2014 Optics Express journal article, researchers showed how trace impurities in ultrapure water used to process fused silica optics may be responsible for the formation of carbonaceous deposits. The LDRD researchers used surrogate materials to show that organic compounds precipitated onto fused silica surfaces form discrete damage precursors. The lifetime and performance of optical systems designed to guide high-photon radiation transfer are limited by degradation and damage to key optical components at high-photon radiant exposure, or fluence. Even high-quality optical surfaces without flaws can degrade as a result of extensive multiple-pulse optical stress and can suffer damage from absorption by damage precursors. The mechanisms of this degradation and the nature of these precursors were generally unknown. Researchers employed a suite of integrated tasks that closely link processing, characterization, and modeling to develop a scientific understanding of the mechanisms that govern high-fluence optical damage and degradation, and developed techniques to improve the high-fluence lifetime for optical glasses and other related optical materials. The successful conclusion of this study resulted in • A new understanding of optical damage and degradation for silica at high pulse fluence and longtime multipulse exposure • Demonstration of a means to control or mitigate these effects • Determination that the dominant laser damage precursors at high fluence are microscopic precipitates of trace ionic and organic impurities in processing chemicals • Determination that defects in these precipitates absorb enough laser energy to reach temperatures that can initiate microscopic-sized damage sites • Development of processes to reduce the probability of precipitation during wet-chemical processing and drying Investigators achieved a two-thousandfold reduction in damage density that extends useful operation fluences by almost a factor of two. Laboratory programmatic support will enable them to continue work to fully transfer the optics processes they developed to full-scale optics production and use on the National Ignition Facility at Livermore. [Caption] Optical micrograph of residue impurities found in ultrapure process water for laser optics production. 14 Overview LAWRENCE LIVERMORE NATIONAL LABORATORY Nuclear Science and Technology Development of sustainable nuclear energy is critical to the energy security of the U.S. Today, only a small fraction of the enriched uranium that is used to fuel the nation's approximately 104 civilian reactors is actually converted to fission energy—the remaining material is identified as spent nuclear fuel and, rather than being considered for its potential energy, is discarded as waste. An LDRD project on "Ultrahigh-Burn-Up Nuclear Fuels" (12-SI-008) is combining modern computational materials modeling, fabrication, and characterization capabilities and targeted performance-testing experiments to establish the scientific foundation for selecting the optimum fuel type for advanced reactor concepts. Researchers experimentally quantified the stability and kinetics of element phase transformations, inter-diffusion, microstructural evolution, micromechanical properties, and the influence of severe radiation environments on fuel performance. Their work will enable a validated model for advanced nuclear energy materials under extreme conditions of radiation, temperature, and evolving chemistry. The effort extended the Laboratory's capabilities in • High-energy-density science • Energy manipulation • Materials on demand relevant to the core competency in nuclear science and technology. In a February 2014 edition of JOM (journal of The Mineral, Metals and Materials Society) the team concluded that electronic-structure calculations and CALPHAD (computer coupling of phase diagrams and thermochemistry) thermodynamic assessments allowed them to study multicomponent alloys and design materials with improved properties, and that their predictions can guide experimental investigations that are usually difficult and costly. This work has contributed to an international database for the Nuclear Energy Agency based in Paris, France. The Korea Atomic Energy Research Institute in South Korea has expressed an interest in their approach to the basic science of ultrahigh-burn-up advanced nuclear fuels. In addition, the project has resulted in over 40 presentations and publications in peer-reviewed scientific publications on alloy behavior and metallic nuclear fuels. [Caption] Schematic of an inert metal matrix fuel. Overview LDRD FY2014 ANNUAL REPORT 15 Stockpile Stewardship Accurate predictions of material compatibilities as a function of age are important in various fields, from designing aerospace components and medical devices to preserving works of art. Some chemical reactions between materials in sealed environments may be benign, but many of them will cause damage and loss of material functionality. Ensuring a safe, reliable, and secure nuclear deterrent also requires scientists to understand weapons performance and the technical issues related to how these systems age. To more closely examine the fundamental chemical transformations that contribute to component aging, LDRD researchers have developed a reactive transport model for assessing the compatibility and chemical kinetics of materials inside nuclear weapons systems with the project "Predicting Weapon Headspace Gas Atmosphere for Modeling Component Compatibility and Aging" (12-ERD-046). The model is based on fundamental physical and chemical properties of the materials and will be versatile enough to apply to different geometries, sizes, and arrangements. Simple diffusion models are too rudimentary for stockpile assessment, so the team developed more advanced mathematical models that incorporate sorption, diffusion, and chemical kinetics to achieve these results. The researchers conducted experiments over a wide range of humidities and temperatures concurrently with model development efforts to verify the model code's accuracy. During the course of the project, the team created • A new technique for measuring vapor uptake and outgassing • Multiple-material aging methods • Moisture-based chemical reaction quantification methods based on quadruple-mass-spectrometry and heat-flow calorimetry • A dynamic sorption and diffusion model based on absorption, adsorption, and pooling The team's model will better predict the long-time behavior of weapons materials and allow scientists to develop more robust system components and nondestructive surveillance capabilities for managing the stockpile. The DOE NNSA weapons program will provide support for further development and utilization of this capability, and additional funding opportunities are being explored relevant to munitions technology development, shale-gas production, and countering chemical warfare agents. [Caption] Various sorption mechanisms dictate chemical uptake and outgassing in a sealed system, such as Henry's Law, in which a gas is taken in by another material and fills that material's voids. Knowledge of these mechanisms is critical to developing a reactive transport model that can accurately predict component aging and material compatibility of nuclear weapons. 16 Overview LAWRENCE LIVERMORE NATIONAL LABORATORY Awards and Recognition A primary goal of the LDRD Program is to foster excellence in science and technology that will, among other things, attract and maintain the most qualified scientists and engineers and allow scientific and technical staff to enhance their skills and expertise. Laboratory LDRD principal investigators and research teams receive numerous prestigious honors, awards, and recognition for LDRD-funded work. These recent honors attest to the exceptional capabilities, talents, and performances of these researchers, while simultaneously highlighting the success and vitality of the LDRD Program at Livermore. The World's Most Influential Scientific Minds Lawrence Livermore scientists Charles Westbrook and William Pitz have been named to the Thomson Reuters list of "The World's Most Influential Scientific Minds." The list of 3,000 researchers was generated by analyzing citation data over the last 11 years to identify those ranking in the top 1% in citations in their subject area. The two have published numerous research papers on combustion modeling, and their work has been incorporated into codes that simulate combustion in internal combustion engines—codes used by the auto industry and others to optimize engine design, increase efficiency, and reduce emissions. Westbrook (left) was an LDRD co-investigator for a project on "Local-Scale Atmospheric Reactive-Flow Simulations" (02-ERD-027), among others, and Pitz (right) was a co-investigator for several projects, including "A Hydrogen–Oxygen–Argon Internal Combustion Engine System: The Mechanical Equivalent of a Fuel Cell" (08-ERD-042). [Caption] Lawrence Livermore scientists Charles Westbrook and William Pitz have been named to the list of "The World's Most Influential Scientific Minds." Overview LDRD FY2014 ANNUAL REPORT 17 Optical Society Fellow Regina Soufli Researcher Regina Soufli has been elected a fellow of the Optical Society. She was cited for her "significant contributions to the development and characterization of extreme ultraviolet, x-ray, and gamma-ray optics." Soufli has conducted pioneering research in the field of x-ray interactions with matter, publishing methodologies and experimental values for the refractive index of materials in the extreme ultraviolet and x-ray regimes that have been adopted by the scientific community around the world. At LLNL, she has led programs that developed first-of-a-kind extreme ultraviolet and x-ray optics for photo-lithography, solar physics and astrophysics missions for the National Aeronautics and Space Administration, x-ray free-electron lasers, and other high-energy physics applications. She has served as a principal or co-investigator for 10 LDRD projects in x-ray optics, rare-event detection, plasma physics, and space situational awareness. In FY14, Soufli was the principal investigator for an LDRD project investigating multilayer thin-film science for core missions (12-ERD-055). At the Laboratory, Soufli is the 10th current employee and the first woman to be elected an Optical Society fellow, which is limited to less than 10% of the total membership, and the number elected each year is less than 0.4% of current total membership. Chair of American Nuclear Society Fusion Energy Division Susana Reyes Nuclear engineer Susana Reyes has assumed the 2014–15 chairmanship of the American Nuclear Society's Fusion Energy Division, following her election as vice chair in 2012. Reyes has more than 12 years of experience in international fusion projects. She joined the Laboratory in 2001 to pursue her interest in fusion science and worked on the safety analysis of inertial fusion energy power plant designs. Since then, she has worked in a variety of fusion research projects, such as the U.S. ITER Test Blanket Module program for the testing of tritium breeding blanket concepts within the ITER magnetic fusion facility, now under construction in Cadarache, France. Reyes is currently the LDRD principal investigator for a next-generation process for tritium recovery from fusion power plant blankets (13-ERD-056). 18 Overview LAWRENCE LIVERMORE NATIONAL LABORATORY Reyes earned a master's of science degree in power engineering from the Polytechnic University of Madrid in 1998 and a Ph.D. in nuclear engineering from the UNED University in Madrid in 2001. In 2012, she received the Mary Jane Oestermann Professional Women's Achievement Award from the American Nuclear Society, which recognized her "leadership in developing detailed hazard and safety analyses for both inertial and magnetic fusion facilities, including NIF and ITER, and future power reactors." This award is given annually for outstanding personal dedication and technical achievement by a woman in the fields of nuclear science, engineering, research, or education. The American Nuclear Society is a scientific and educational organization working to promote the awareness and understanding of nuclear science and technology. Membership comprises 11,000 engineers, scientists, administrators, and educators representing more than 1,600 corporations, educational institutions, and government agencies. American Physical Society Fellows Ten LLNL scientists have been selected as 2014 fellows of the American Physical Society. The new fellows represent a wide selection of physics expertise, ranging from laser science to laser hohlraum target capsule design to theoretical solid-state physics. The fellowships are awarded after extensive review and are considered a distinct honor [Caption] The American Physical Society named ten Lawrence Livermore researchers as 2014 fellows. Top row from left, Michael Armstrong, Christopher Barty, Raymond Beach, Debbie Callahan, Antonis Gonis, and Frederic Hartmann. Bottom row from left, Yinmin "Morris" Wang, James Tobin, Robert Rudd, and Nobuhiko Izumi. Overview LDRD FY2014 ANNUAL REPORT 19 because the evaluation process, conducted by the fellowship committees of individual divisions, topical groups and forums, relies on nomination and recommendation by candidates' professional peers. Of the ten Laboratory researchers named as 2014 fellows, nine have served as investigators for LDRD projects. Election is limited to no more than one half of one percent of the association's membership for a given year. • Michael Armstrong was cited by the Topical Group on Instrument and Measurement Science for outstanding contributions to time-domain experimental methods applied to materials under extreme conditions. He is currently the principal investigator for a high-temperature plasma-chemistry kinetics test bed (14-ERD-077), and has led previous LDRD projects related to high-density hydrogen and laser sensors and diagnostics. • Christopher Barty was nominated by the Division of Laser Science for outstanding contributions to time-domain experimental methods applied to materials under extreme conditions, and has been a principal LDRD investigator on projects related to gamma-ray and advanced laser science, including a strategic initiative on precision monoenergetic gamma-ray science (09-SI-004). • Raymond Beach was also nominated by the Division of Laser science for seminal contributions to high-average-power diode-end-pumped lasers, including many breakthroughs, widely adopted by the laser community, that have helped push such lasers to higher average powers and efficiencies, and for leadership in developing diode-pumped alkali-vapor lasers, and models for coherent and incoherent photon echoes. Beach has been an LDRD principal investigator for many years, exploring the feasibility of various short-pulse and solid-state lasers and laser applications in manufacturing and national security. His most recent project explored the feasibility of a hybrid rubidium resonance and exciplex pump laser for defense and commercial material-processing applications (10-FS-002). • Antonios Gonis was nominated by the Division of Computational Physics for advancing multiple scattering theory electronic structure methods for metals, alloys, and interfaces and for the dissemination of these techniques in condensed matter and materials science. Gonis has been an LDRD principal investigator for many years and most recently lead a team investigating the Coulomb potential in electronic structure calculations (12-ERD-072). • Frederic Hartemann was cited for remarkable insights and significant contributions to the physics of coherent radiation interacting with relativistic electrons by the Division of Physics of Beams. He recently concluded an LDRD project on Compton-scattering optimization for ultra-narrowband nuclear photonics (12-ERD-057). • Nobuhiko Izumi was cited for outstanding contributions to the development of novel neutron and x-ray diagnostic capabilities for inertial-confinement fusion experiments by the Topical Group on Instrument and Measurement Science. Izumi has been a co-investigator for several LDRD projects such as laser fast ignition (08-SI-001), high-energy backlighting for high-power laser diagnostics (07-ERD-004), and developing radiography capabilities for fusion-class lasers (05-ERD-006). 20 Overview LAWRENCE LIVERMORE NATIONAL LABORATORY • Robert Rudd was nominated by the Division of Computational Physics for seminal contributions to multiscale modeling of materials physics and science in support of national security. Rudd has been the principal investigator for LDRD projects exploring nanometer-scale mechanics of strength and structure (04-ERD-043) as well as impurity and alloying effects on material strength (08-ERD-035). • James Tobin was cited for use of soft x-ray spectroscopy to investigate complex systems, including actinide-based materials, by the Division of Condensed Matter Physics. He has served as the principal investigator for an LDRD project to determine the unoccupied electronic structure of plutonium (04-ERD-105) as well as a project dating back to 1991 that investigated nanometer-scale materials with circular and spin polarization (91-DE-001). • Yinmin Wang was cited for his major contributions to the understanding of deformation physics of nanometer-scale crystalline and twinned materials, and for developing effective strategies to enhance the ductility of these superstrong materials for technological applications, including fusion energy targets, by the Division of Material Physics. He has been a member of several LDRD research teams examining transformational materials and is currently the co-investigator for a project developing accelerated certification of additively manufactured metals (13-SI-002). IEEE Technical Committee on Scalable Computing Young Achievers Award Abhinav Bhatele Abhinav Bhatele received the 2014 Young Achievers Award from the IEEE (Institute of Electrical and Electronics Engineers) Technical Committee on Scalable Computing at the November Supercomputing (SC14) Conference in New Orleans. The IEEE award for young achievers in scalable computing recognizes up to three individuals each year who have made outstanding, influential, and potentially long-lasting contributions in the field of scalable computing within five years of receiving their Ph.D. degree. Bhatele is currently the principal investigator for an LDRD project for task mapping on complex computer network topologies for improved performance (13-ERD-055). R&D 100 Awards In 2014, LDRD-supported technologies received two of four awards presented to the Laboratory in the R&D 100 Awards competition. The process to select the winners is demanding and takes almost a year. Awards are often chosen for their commercial potential or enduring value they will bring to the nation. 34 Overview LAWRENCE LIVERMORE NATIONAL LABORATORY Program Metrics Projects sponsored by LDRD contribute significantly to intellectual property, publications, collaborations, and recruitment of postdoctoral researchers at Lawrence Livermore, considering that the program represents a small portion of the Laboratory's total budget. In FY14, LDRD costs at LLNL were $80.1M, which is 5.6% of total Laboratory costs. Here, we present annual performance indicators specified in roles, responsibilities, and guidelines for LDRD at the DOE/NNSA laboratories under DOE Order 413.2B. Intellectual Property The number of patents resulting from LDRD-funded research since FY10 and the percentage of total patents that were derived from LDRD research and development is shown in the table below. The fiscal year for which a patent is listed is the year in which the patent was granted—LDRD investment in a technology is typically made several years before the technology is actually patented. Furthermore, although an LDRD-sponsored project makes essential contributions to such technologies, subsequent programmatic sponsorship also contributes to a technology's further development. In FY14, LDRD projects generated 44% of Livermore's total patents, even though the LDRD program was 5.6% of the Laboratory's budget. Patents Table: - All LLNL patents: FY10: 54, FY11: 60, FY12: 78, FY13: 84, FY14: 105 - LDRD patents: FY10: 27, FY11: 32, FY12: 35, FY13: 44, FY14: 46 - LDRD patents as percentage of total: FY10: 50%, FY11: 53%, FY12: 45%, FY13: 52%, FY14: 44% Records of invention submitted by LDRD researchers also account for a significant percentage of the total for the Laboratory. Overall, LDRD records of invention for FY10 to FY12 account for 44% of the 728 total. In FY14, there were 86 records submitted at Livermore, with 45 (52%) of those attributable to LDRD-supported projects. Record of Invention Table: - All LLNL records: FY10: 160, FY11: 164, FY12: 162, FY13: 156, FY14: 86 - LDRD records: FY10: 66, FY11: 59, FY12: 79, FY13: 68, FY14: 45 - LDRD records as percentage of total: FY10: 41%, FY11: 36%, FY12: 49%, FY13: 44%, FY14: 52% Finally, LDRD plays a role in producing Laboratory copyrighted material. From FY10 to FY14, LDRD-supported projects accounted for over 27% of the 322 Livermore copyrights. In FY14, there were 73 LLNL copyrights, with 21 (29%) that could be attributed to LDRD research. Overview LDRD FY2014 ANNUAL REPORT 35 Publications in Scientific Journals The LDRD publications in scientific journals demonstrate that research and development under LDRD furthers the progress of the broad scientific and technical community by contributing new scientific results, innovative technologies, and fundamental breakthroughs. In a typical year, Laboratory scientists and engineers collectively publish around 1,000 papers in a wide range of peer-reviewed journals. In FY14 there were 985 such articles, of which at least 245 (25%) resulted from LDRD projects. Over the last several years, the percentage of LDRD-supported articles has remained relatively consistent, with a 5-year average of over 23% of total Laboratory publications. The following table shows the number of journal articles per fiscal year resulting from LDRD-funded research since FY10, and the percentage of total articles that were derived from LDRD research and development. Journal Articles Table: - All LLNL articles: FY10: 966, FY11: 994, FY12: 1,016, FY13: 1,155, FY14: 985 - LDRD articles: FY10: 227, FY11: 207, FY12: 230, FY13: 293, FY14: 245 - LDRD articles as percentage of total: FY10: 23%, FY11: 21%, FY12: 23%, FY13: 25%, FY14: 25% Collaborations External collaborations are essential to the conduct of research and development in LDRD. By collaborating formally and informally with other national laboratories, academia, and industry, LDRD investigators are able to access world-leading facilities and knowledge—both in the U.S. and abroad—and serve as active and prominent members of the broad scientific and technical community. External collaborations are also vital for assembling the best teams for pursuing many research and development opportunities, by complementing LLNL's capabilities and expertise. In addition, LDRD collaborations create strong relationships that are valuable for the Laboratory's pipeline for recruiting scientific and engineering personnel. The FY14 portfolio included 69 formal LDRD-funded collaborations involving 39 LDRD projects (27% of the total projects funded). Collaborating institutions included the University of California (21% of total collaborators), other academic institutions (69%), and other collaborators such as government agencies and industry (10%). These statistics do not include the numerous informal collaborations that researchers pursue in the course of their LDRD projects. Postdoctoral Researchers Because LDRD funds exciting, potentially high-payoff projects at the forefront of science, the program is essential for recruiting top talent in new and emerging fields of science and technology. In FY14, the LDRD Program supported 68% of the Laboratory postdoctoral researchers—there was an average of 139 postdoctoral researchers at LLNL in FY14, of which 95 were supported in some way by LDRD projects. The Laboratory continues significant recruitment efforts to maintain the total number of postdoctoral researchers. 36 Overview LAWRENCE LIVERMORE NATIONAL LABORATORY Program Mission To fulfill its missions, LLNL must continually invest in the science and technology that form the foundation of its signature capabilities. The LDRD Program, which was established by Congress at all DOE national laboratories in 1991, is LLNL's most important single resource for fostering excellence in science and technology for today's needs and tomorrow's challenges. According to its Congressional mandate, the purpose of LDRD is to foster excellence in science and technology that (1) supports the DOE/NNSA and LLNL missions and strategic vision, (2) ensures the technical vitality of the Laboratory, (3) attracts and maintains the most qualified scientists and engineers and allows scientific and technical staff to enhance their skills and expertise, (4) helps meet evolving DOE/NNSA and national security needs, and (5) enables scientific collaborations with academia, industry, and other government laboratories. By enabling LLNL to fund creative fundamental and applied research activities in areas aligned with its missions, the LDRD Program develops and extends the Laboratory's intellectual foundations and maintains its vitality as a premier research institution. The present scientific and technical strengths of LLNL are, in large part, a product of LDRD investment choices in the past. The value of LDRD to DOE as well as to the country has been clearly articulated. According to a National Academy of Sciences report to DOE in 2012, "A crucial part of the Laboratories' ability to conduct their missions is derived from Laboratory Directed Research and Development (LDRD), the primary source for internally directed R&D funding. Among its other benefits, LDRD provides a major resource for supporting and training staff at each Laboratory." The DOE 2014 report to Congress notes "The LDRD Program provides the laboratories with the opportunity and flexibility to establish and maintain an environment that encourages and supports creativity and innovation, and contributes to their long-term viability. LDRD allows the Department's laboratories to position themselves to advance our national security mission and respond to our Nation's future research needs." At LLNL in 2014, Laboratory Director William Goldstein and acting Deputy Director for Science and Technology Greg Suski were responsible for the LDRD Program. Execution of the program was delegated to the Senior Advisor to the Director, Rokaya Al-Ayat. The LDRD Program at LLNL is in compliance with DOE Order 413.2B and other relevant DOE orders and guidelines. Overview LDRD FY2014 ANNUAL REPORT 37 Program Structure Strategic Initiative The SI project category, which is open to all Laboratory scientific, engineering, and programmatic staff, focuses on innovative research and development activities that address major specific science and technology challenges of high potential strategic impact for the Investment Strategy for Science, Technology and Engineering, and significantly enhance the Laboratory's science and technology base. Projects in this category are usually larger and more technically challenging than those in the other categories. All new and current SIs must be aligned with at least one of the mission focus areas or underlying science, technology, and engineering core competency. Exploratory Research The ER project category is designed to help fulfill the strategic research and development needs of a Laboratory directorate (ERD) and must also support and be aligned with the Laboratory's strategic plan. As with all the LDRD project categories, ER proposals must meet the criteria for intellectual merit used across the scientific community, such as importance of the proposed activity to advancing knowledge, capability, and understanding within its own field or across different fields, as well as ensuring the proposed activity suggests and explores creative and original concepts. Laboratory-Wide Competition Projects in the LW category emphasize innovative research concepts and ideas and undergo limited management filtering to encourage creativity of individual researchers. The LW competition is open to all LLNL staff in programmatic, scientific, engineering, and technical support areas. Direct alignment with the Laboratory's strategic plan is not required for LW proposals. However, in order to be funded, all LW proposals must be relevant to one or more missions of the DOE and NNSA. Feasibility Study/Project Definition This special project category, FS, provides researchers with the flexibility to propose relatively small, short-term projects to determine the feasibility of a particular technical approach for addressing a mission-relevant science and technology challenge. To increase its responsiveness to Laboratory scientists and engineers, the LDRD Program funds FS projects throughout the year, with a one-year funding limit. Project Competency Areas Although LDRD projects often address more than one scientific discipline, each project is assigned to 1 of 14 research categories aligned with the Laboratory's science and technology investment strategy. 40 Overview LAWRENCE LIVERMORE NATIONAL LABORATORY Structure of the FY14 Portfolio The FY14 LDRD portfolio was carefully structured to continue the LDRD Program's vigorous support for the strategic vision and long-term goals of DOE, NNSA, and LLNL. The projects described in this annual report underwent a stringent peer-review selection process and received ongoing management oversight. In FY14 the LDRD Program funded 147 projects for a total allocation of $78.2M. The distribution of funding among the LDRD project categories is shown in the pie chart on the left. Funding by category breakdown: • Exploratory Research: 68% • Strategic Initiative: 26% • Laboratory Wide: 6% • Feasibility Study: <1% The top bar chart on the next page shows the funding distribution by dollar amount for the 147 FY14 projects—over 65% of the projects were in the $101 to $500K range, with less than 2% falling below $100K. Projects in the $501K to $1M funding range accounted for almost 22% of the total, and over 11% of the projects received more than $1M. The average funding level for the 147 projects was about $532K. Percentage of LDRD funding and number of projects for each research category for FY14 are shown in the bottom chart on the next page, with the core competency of advanced materials and manufacturing representing the largest project category at 18%, and chemical and isotopic signatures being the smallest at less than 1% of the total number of projects. Strategic Initiative: In FY14, the LDRD Program funded 13 SI projects (about 9% of projects, >26% of budget, funded up to $2.7M). Exploratory Research: 115 ER projects funded (>78% of projects, >68% of budget, funded up to $1.6M). Laboratory-Wide Competition: 18 LW projects funded (>12% of projects, ~6% of budget, funded up to $299K). Feasibility Study: 1 FS project funded (<1% of projects, <1% of budget, funded at $11K). Overview LDRD FY2014 ANNUAL REPORT 41 Number of projects and levels of funding (Average funding level: $532K): • <$100K: 2 projects • $101–250K: 27 projects • $251–500K: 69 projects • $501K–1M: 32 projects • >$1M: 17 projects Percentage of LDRD funding and number of projects in each research category in FY14: • Advanced Materials and Manufacturing: 25 projects, 18.7% • Laser and Optical Materials Science and Technology: 18 projects, 14.5% • Cyber Security, Space, and Intelligence: 10 projects, 9.2% • Energy and Climate: 14 projects, 8.6% • Bioscience and Bioengineering: 11 projects, 7.3% • Stockpile Stewardship: 10 projects, 6.9% • High-Energy Density Science: 8 projects, 5.8% • Nuclear Science and Technology: 14 projects, 5.7% • Information Systems and Data Science: 7 projects, 5.6% • Computational Science and Engineering: 14 projects, 5.5% • High-Performance Computing: 7 projects, 4.3% • Inertial-Confinement Fusion Science and Technology: 4 projects, 3.6% • Biosecurity: 4 projects, 3.6% • Chemical and Isotopic Signatures: 1 project, 0.6%