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DOE OSTI2019

2018 Site Annual Environmental Report (SAER)

Lawrence Livermore National Laboratory (LLNL) is a premier research laboratory that is part of the National Nuclear Security Administration (NNSA) within the U.S. Department of Energy (DOE). As a national security laboratory, LLNL is responsible for ensuring that the nation’s nuclear weapons remain safe, secure, and reliable. The Laboratory also meets other pressing national security needs, including countering the proliferation of weapons of mass destruction and strengthening homeland security, and conducting major research in atmospheric, earth, and energy sciences, bioscience and biotechnology, and engineering, basic science, and advanced technology. The Laboratory is managed and operated by Lawrence Livermore National Security, LLC (LLNS), and serves as a scientific resource to the U.S. government and a partner to industry and academia.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

California GAMA Special Study: Excess Nitrogen and Methane in Noble Gas Samples

The most prominent constituent causing concern for drinking water resources in California is nitrate. Denitrification in the unsaturated zone and in groundwater naturally reduces nitrate concentrations, controls the fate of groundwater nitrate and determines the time scale over which changes in management practice will result in improvements in water quality. Quantifying denitrification is also important in estimating nutrient loading to groundwater through time. Measurements of dissolved nitrogen gas can detect and quantify saturated zone denitrification; and LLNL with GAMA funding has developed benchtop instrumentation to measure dissolved nitrogen in groundwater. This technique, membrane-inlet mass spectrometry (MIMS) requires the collection of an additional sample and is not routinely included in current GAMA water quality monitoring surveys. Incorporating dissolved nitrogen analysis into current water quality monitoring protocols without requiring an additional sample or separate analysis is the most cost-effective way to expand the database of dissolved nitrogen concentrations and document the prevalence of saturated-zone denitrification in California groundwater. The GAMA Priority Basin, Shallow Aquifer Assessment, and Special Study water quality monitoring programs routinely use dissolved noble gas and tritium analyses to constrain groundwater travel times and recharge. Noble gases are collected as a 10-mL water sample in a crimped copper tube and are analyzed by noble gas mass spectrometry (NGMS). Nitrogen, methane and carbon dioxide, can now also be measured in copper tubes and analyzed by the same LLNL NGMS system, which has been upgraded to allow such analyses. In the case of the GAMA Shallow Aquifer Assessment project, this will automatically provide dissolved nitrogen analyses at little or no incremental cost. A significant advantage of this technique is that archival copper tube noble gas samples can be analyzed using the technique. The dissolved nitrogen analyses – combined with nitrate analyses and the NGMS age information – will provide unique insight into nitrate sources, inputs, transport, and reaction rates.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Understanding Plasma Divertor Detachment in Fusion Power Reactors

Key LLNL spectroscopic and modeling capabilities have been successfully applied to a range of ionizing and recombining plasmas in a magnetically confined fusion device to elucidate the roles of physical processes relevant to the ‘detached divertor’ regime essential for operation of future fusion power reactors. The primary goal of this work was improving theoretical models and the interpretability of plasmas near the ionizing/recombining balance, in order to improve predictive capability for divertor performance in state-of-the-art fluid-based modeling codes. To do so, contributors to a universal shortfall in predicted radiation, the underestimated impact of convective plasma drifts/flows, and the role of molecules in cold plasmas were identified in the DIII-D National Fusion Facility using newly installed multispectral extreme ultraviolet and visible spectroscopy, and advanced boundary modeling developed by LLNL. As a result of this LDRD, a powerful array of spectroscopic diagnostics that are each unique worldwide have been added to the DIII-D device for continued use in coming operational campaigns including research in boundary and core-edge integration to further expand operational space. Experiments scanning the detached regime have resulted in application of essential missing physics with plasma-boundary codes and a transformation in the recognition among international magnetic fusion programs of the formidable influence of convective plasma transport due to drifts in regimes including conditions necessary for future fusion power reactors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

A Handheld Medical Diagnostic Device for Harsh Environments

Medical diagnostic capabilities for extreme environments, are currently limited in nature to single marker type assays. We propose to develop a handheld device for medical diagnostics in extreme environments that provide sensitive and specific detection of biomarkers with an emphasis initially on radiation exposure. Such a device will have multiple uses, and will be easily adaptable to many applications. For example, first responders, the battlefield, in low resource settings in developing countries facing emerging disease outbreaks, and during long-duration space flights. To this end, we will develop highly adaptable microfluidic devices (cards) for profiling different biomarkers with an emphasis on those related to radiation exposure. We will leverage the previous centrifugal separator work from LLNL and Sandia National Laboratory. The radiation exposure biomarker work at LLNL will provide a biological platform for demonstrating the utility of the device. We will develop a fluidic system using a pump-less mechanical method (centrifugal) to move, control, order and layer fluids in the platform. This decreases complexity, while enabling simultaneous cell separation and plasma generation for two uses: the first is differential blood cell counts and the second is biomarker assay panels. This work will be accomplished in three Aims: Aim 1) Test multiplex microfluidic cards and integrated reader. Aim 2) Demonstrate system capabilities to take and process blood samples for multi-endpoint analysis. Aim 3) Test multiplex detection based on measuring differential blood cell counts, while measuring plasma protein biomarkers. The proposed work addresses the mission research challenge of chemical and biological countermeasure in that our work aims to provide new research capabilities to respond to man-made or natural outbreaks of pandemic diseases in particular in low resource and triage environments.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2019

2016 Site 300 Bat Monitoring (Final Report)

Garcia and Associates (GANDA) was contracted by the Lawrence Livermore National Laboratory (LLNL) to design and execute a long-term passive bat monitoring program for Site 300, southwest of Tracy, California. This effort included consulting and collaborating with LLNL staff for the acquisition of monitoring equipment, data collection, data storage, data transfer and data analysis.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

DOE Data Day 2019 Report

The Department of Energy (DOE) has joined the larger scientific community in the promotion of data management as a means to higher quality, more efficient research and analysis, and as a critical component of data science. Tools and platforms to support data management and analysis are rapidly evolving and provide enormous opportunities. They also pose challenges that can be specific to DOE but are common across DOE mission areas and organizations. The DOE Data Day (D3) workshop was held on September 25–26, 2019, and organized by a team at Lawrence Livermore National Laboratory (LLNL) in an effort to gather the data management practitioners at the DOE labs together to share their work and results, facilitating knowledge transfers and best practices across project teams. Over 100 attendees participated from multiple national labs—LLNL, Sandia (SNL), Lawrence Berkeley (LBNL), Los Alamos (LANL), Oak Ridge (ORNL), Argonne (ANL), Pacific Northwest (PNNL), Stanford Linear Accelerator (SLAC)—along with Mission Support and Test Services (MSTS), National Energy Technology Laboratory (NETL), Pantex, National Security Complex (Y-12), National Nuclear Security Administration (NNSA), the DOE Office of Scientific and Technical Information (OSTI), and elsewhere in the DOE complex.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

DOE OSTI2020

Measuring Atmospheric Gas Using Small Satellites (Final Report)

The research focused on demonstrating that a small satellite (< 10 kg) is able to provide useable data in support of stratospheric circulation and broader atmospheric measurement generally thought to required large, lengthy and high cost space programs. The research goals targeting enabling CubeSats to serve as science platforms including low-cost communication infrastructure, science enabling solar panels and a ruggedized small form factor science instrument were highly successful with demonstrated on-orbit results. The collection of science data on-orbit was not successful due to a high tumbling rate impacted to the spacecraft at time of release on orbit, preventing reliable solar charging and leading to premature ending of the mission. The successes acquired on orbit will act as a springboard for further research and space projects at LLNL. Several research groups (both private and government) have expressed interest in the area of this research that proved successful such as the solar panels and iridium crosslink as well as the LLNL developed CubeSat standard.

42 ENGINEERING↗

DOE OSTI2020

Site 300 B-851 Permit: Radiological Assumptions and Source Term - Air Dispersion Modeling for Radiological Dose Assessment

The following modeling assumptions and source term that is provided in the attachments to this document are meant to serve as a guide to the presentation delivered on April 23rd, 2020, to the San Joaquin Air District Permit Services slides. This analysis is in response to the District’s “Project Incompleteness Letter” (Facility Number: N-472 and Project Number: N-1173492) regarding the potential for depleted uranium (DU) to be resuspended from areas of contaminated soil at Site 300 as a result of high explosive (HE) experiments increased to a requested permitted maximum of 1,000 pound detonations with an annual HE throughput not to exceed 7,500 pounds per year. LLNL has taken every step in the radiological health risk concerns in the modeling assumptions and final source term to be at a level of maximum conservativeness. As an example, forty soil samples were taken in the B-851 area (LLNL-AR-738708 – 2018) and assayed for uranium-234, uranium-235, and uranium-238 concentrations. The maximum uranium soil concentrations were used in the assumptions (potential for resuspended dust occurring from detonation experiments) and not the use of median uranium soil concentrations – a more realistic outcome. Additionally, these uranium soil concentrations were considered to be at 100% uptake in the vegetation for prescribed burns; vegetation uptake factors were not used as that would lower the final source term. This level of conservativeness was maintained throughout the modeling assumptions.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2020

Elucidating algal-bacterial community interactions by tracking volatile biomarkers (Final Report)

This feasibility study project aimed to lay further groundwork for studying and understanding how microorganisms interact with each other at the molecular level using model algal-bacterial co-cultures. A better understanding of such interactions is critical to optimizing and operating biotic platforms for a number of applications, including bioenergy, algal bioproducts and agriculture, and carbon capture. Here we explored the feasibility of characterizing and following these interactions by identifying and tracking volatile metabolites and biomarkers in the complex gaseous headspace of such cultures. We set up an experimental platform using a co-culture of Phaeodactylum tricornutum and Marinobacter subspecies 3-2 as a model system, used solid-phase microextraction fibers for volatile collection at various time points throughout culture growth, and employed gas chromatography mass spectrometry-based instrumentation available at LLNL for compound identification and quantification. We found that it is feasible to determine volatile profiles from the growth of Phaeodactylum tricornutum and Marinobacter subspecies 3-2 using our methodology and monitor profile changes over time. We also observed that volatiles distinguishing between cultures of the individual species and the co-cultures could be detected. We expect that results of this project will feed into the ongoing LLNL’s DOE BER funded Biofuels Scientific Focus Area (SFA) on algal-bacterial interactions and pave the way for future expanded volatile studies supported by DOE. The approach and technologies developed here would also be applicable and transferable to other microbial communities under study, such as cyanobacteria, rhizosphere communities and biofilms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Fission In R-process Elements (FY20 Q2 Quarterly Report)

The goal of the FIRE topical collaboration in nuclear theory is to determine the astrophysical conditions of the rapid neutron capture process (r-process), which is responsible for the formation of heavy elements. This will be achieved by including in r-process simulations the most advanced models of fission (spontaneous, neutron-induced, β-delayed) that have been developed at LLNL and LANL. The collaboration is composed of LLNL (lead) and LANL for fission work, BNL for nuclear data management, and the university of Notre Dame and North Carolina State University for r-process simulations. Under DOE/NNSA agreement, both universities receive funds from DOE Office of Science, while national laboratories receive funds directly from NA221.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2019

Simulating Properties of Metal Powder Beds Used for Additive Manufacturing of Parts in Semiconductor, Solar and Display Equipment (CRADA TC02261 Final Report)

This was a collaborative effort between Lawrence Livermore National Security, LLC as manager and operator of Lawrence Livermore National Laboratory (LLNL) and Applied Materials, Inc. to adapt and utilize LLNL-developed particle-scale simulation models to investigate and improve powder-bed formation for additive manufacturing of parts of interest to Participant in semiconductor, solar and display equipment.

36 MATERIALS SCIENCE↗

DOE OSTI2019

The Origins of Matter on Near-Exascale Supercomputing

This LDRD addressed one of the central questions in physics today: the lack of antimatter relative to matter in the universe. If antimatter and matter existed in equal amounts they would have annihilated into radiation and we would not exist today. DOE is funding experiments to investigate processes that could lead to lepton number violation and the resulting neutrino-less double beta decay (0nbb) signal that may be observed (lepton number is a property of elementary particles similar to electric charge and lepton number violation would explain the matter-antimatter imbalance). However, even if the 0nbb decay is detected in these experiments, the physics mechanism that violates lepton number would not be known, as there are several candidates. Determining the appropriate mechanism from the experimental data requires theoretical calculations. Theoretical effort in the field has focused on long-range 0nbb decay mechanisms associated with the exchange of light neutrinos between two nucleons. An equally important set of mechanisms are associated with the exchange of heavy particles and short-range physics, including the exchange of massive Majorana neutrinos. Calculating the event rate for 0nbb decays for candidate theories involving heavy particle exchange requires large-scale Lattice simulations of the underlying fundamental theory of Quantum Chromodynamics (QCD). We have performed these simulations on the LLNL supercomputers and have calculated the necessary matrix elements of short-range operators that arise from the exchange of heavy mediators that contribute to 0nbb decay via the leading pion exchange diagrams. Our published results can now be used as input to effective field theory calculations to calculate the 0nbb decay rate for the nuclei involved in the various experimental detectors. In the process of this work we entered the 2018 Gordon Bell Prize competition (the highest prize in scientific supercomputing) with our innovative and highly optimized code and methods and were selected as one of the six international finalists. During this effort we helped with the bring-up of the new LLNL Sierra and Lassen supercomputers by identifying hardware and software problems. Aiming towards the next step of this research, involving the sub-leading nucleon-nucleon direct vertex, we have developed algorithms and codes that will play a significant role in future Lattice QCD calculations involving nucleon-nucleon interactions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2017

Towards Integrated Strategic Deterrence - 3rd Annual Cross-Domain Deterrence Seminar, 2016

Lawrence Livermore National Laboratory (LLNL) hosted the 3rd Annual Cross-Domain Deterrence (CDD) Seminar on November 15-17, 2016 in Livermore, CA. The seminar was sponsored by LLNL’s National Security Office (NSO) and Center for Global Security Research (CGSR). The primary purpose of the seminar was to utilize the crossdomain framework to work toward an approach for comprehensive and integrated strategic deterrence. The seminar focused on a tabletop exercise (TTX) to explore the dynamics of escalation and de-escalation in cyber space, outer space, and the nuclear domain. The TTX explored a scenario involving a NATO Article V defense of a Baltic ally. To help inform game “play,” the exercise was preceded by expert panel discussions about the CDD strategies of Russia and NATO. The exercise was followed by two panels on lessons learned and next steps, to help derive lessons from the TTX.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2020

Connecting Activation Calculations with Gamma Spectroscopy

For many years Lawrence Livermore National Laboratory (LLNL) has used gamma spectroscopy to determine quantities of radioactive nuclides created by irradiation of stable species with neutrons and light charged particles. LLNL has also maintained activation codes and nuclear cross sections for the purpose of modeling activations under the experimental conditions, and the cross section sets used in those calculations typically include nuclear isomers. Connecting the measurements to activation calculations that include isomers is a non-trivial matter because an activation calculation must be followed by a procedure for bookkeeping of calculated isomer populations after the irradiation to simulate what radiochemists would infer about isotope populations from gamma spectroscopy performed days or weeks after the irradiation. Traditionally we have used the method of “isomer sums” for this bookkeeping. This report explains our formulation of isomer sums and application to specific cross section sets for different nuclides that were detected.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2020

An Accelerated Approach for Computationally Efficient Evaluation of Deflagration Time During Abnormal Thermal Events

The challenges of modeling abnormal thermal events for explosives of interest to LLNL can be simplified by an accelerated approach to calculate Prout-Tompkins (P-T) parameters describing autocatalytic deflagration. Rather than depending on detailed modeling in multiphysics codes that include chemical reactivity (e.g. ALE3D), the accelerated approach can calculate P-T parameters based solely on experimental time of deflagration measurements for the explosive of interest. We compare deflagration time for five explosives with previously known P-T parameters at conditions typical of abnormal thermal events and demonstrate that the accelerated approach produces deflagration predictions with a maximum error of 3% and an average error of 1.7%. While the accelerated approach may not be applicable to all experimental conditions, it holds promise of rapid derivation of P-T parameters for accurate modeling of abnormal thermal events of interest to LLNL.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

The Opus radiative opacity code, a new implementation of the super-transition array method

This report describes the development of our new radiative opacity code Opus, submitted as part of a 2020 Level 2 milestone requirement. This code aims to incorporate the capabilities in existing but separate opacity codes previously developed at LLNL (Opal, Topaz, and Tycho). The first phase in the development, which was to implement the super-transition (STA) method of Bar-Shalom and co-workers is now completed. In this work, we describe the underlying physics, implementation, usage, and regression testing as well as providing numerical examples for the opacity tables of boron, chromium, iron, and nickel. The latter are benchmarked against the LLNL legacy STA code Tycho, with an average absolute relative difference of ~1.5 and 0.5% for Planck and Rosseland opacity means, respectively. The cases where differences are larger are well understood in terms of numerical instabilities near discontinuities of the average degree of ionization inherent to the assumed opacity/equation-of-state model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2020

Updated Medical Waste Management Plans and Emergency Action Plans for the Lawrence Livermore National Laboratory Main Site

Attached are the updated Medical Waste Management Plans and Emergency Action Plans for Lawrence Livermore National Laboratory’s (LLNL) Biosafety Level 2 (BSL-2) facilities and Biosafety Level 3 (BSL-3) facility. A redline version of each document has also been provided. Minor changes such as facility personnel, contact information, and titles for those that support onsite Biosafety Labs at LLNL have been made to the document. It should be noted that the most recent versions of the Medical Waste Large Quantity Generator Registration Application Form and Medical Waste Management Plan were incorporated and sourced from the Alameda County Department of Environmental Health website.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Kinetics of TATB and LX-17 Decomposition by Thermal Analysis

The kinetics of TATB decomposition have been investigated by thermal analysis (thermogravimetric analysis, TGA, and differential scanning calorimetry, DSC) at both LLNL and the University of Alabama Birmingham. This report summarizes progress in understanding from those results within the context of identifying the global reaction mechanism, i.e., sequential, autocatalytic, competitive, or some mixture thereof. A particularly important issue is how pressure affects both the reaction rate and enthalpy. The effect of pressure helps identify dominant mechanisms and construct and constrain a global mechanism that will work over a wide range of conditions. This memorandum is simply a snapshot of current progress and not a definitive interpretation. I have written it to organize work of others and my interpretations in a systematic manner with the intention of stimulating further advances in understanding. SDT data comes from Jen Montgomery at LLNL, and high-pressure DSC comes from Victoria Stanford and Sergey Vyazovkin at University of Alabama at Birmingham. Major observations and conclusions, some new and some not, are (1) outgassing below 150 °C prior to decomposition releases adsorbed water vapor, (2) outgassing between 150 and 250 °C may come primarily from intercalated water (3) initial thermal decomposition above 250 °C or so involves dehydration of TATB to create furazans, (4) quickly heating to higher temperatures in open pans with flowing gas leads primarily to TATB evaporation between 270 and 390 °C, (5) using a pinhole crucible at atmospheric pressure largely eliminates TATB sublimation, (6) at typical thermal analysis heat rates, the main stage of decomposition is described by a single mass loss process, and decomposition of residual material is spread over a wide range of thermal severity, (7) at typical thermal analysis heat rates and constant temperatures above 300 °C, heat release occurs in two overlapping peaks, with the first one a little faster than mass loss and the second on a little slower than mass loss, (8) total heat release increases significantly with heating rate and substantially with increased pressure, and (9) isothermal experiments at 340 °C indicate that the first exotherm increases by more with LX-17 than TATB, which suggests a possible chemical role of Kel-F decomposition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗