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DOE OSTI2020

Further Support of the Development of Advanced Multilayer Optics Coatings for X-Ray Imaging

The Smithsonian Astrophysical Observatory (SAO) is working with Lawrence Livermore National Laboratory (LLNL) to develop Wolter-I optics for x-ray imaging applications at energies of 15-50 keV and above for National Nuclear Security Administration (NNSA) facilities. SAO work includes R&D on advanced multilayer coatings as well as fabrication and testing of Wolter multilayer coated optics. It also includes delivery of custom 3.05-meter focal length Wolter optics with response at energies of interest to Sandia National Laboratories and LLNL. The optics are fabricated using an electroform nickel replication technique which has been used to fabricate optics for X-ray astronomy satellites over the past two decades. This technique starts with a figured, polished mandrel from which the optics are replicated. To carry this technique over to fabricate optics for NNSA facilities, several additional barriers had to be overcome to deposit multilayer coatings on integral optics with radii as small as 25 mm. These breakthroughs allow fabrication of optics which meet the spatial and spectral specifications required by NNSA facilities. During this present contract period SAO delivered four custom optics to LLNL with spectral response at or near the Kα line of silver, 22.16 keV.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2020

Abstract for CRADA among the National Energy Technology Laboratory, National Technology & Engineering Solutions of Sandia, The Regents of the University of California, and Tri-State Generation and Transmission Association, Inc. (AGMT-0855)

The objective of this CRADA is to facilitate cooperation among Tri-State Generation and Transmission Association, Inc. and collaborators of the Institute for the Design of Advanced Energy Systems (IDAES), including the National Energy Technology Laboratory, Sandia National Laboratories, and Lawrence Berkeley National Laboratory. The goal is to develop steady-state and dynamic optimization models of power plants. Tri-State will provide data related to the design and operation of power plants, which will be used to validate the IDAES team’s models and tools. These models will provide insight into potential improvements which could improve heat rate, reduce operations and maintenance costs, and/or improve reliability of the existing fleet of coal plants in the United States.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2020

AI for Science: Report on the Department of Energy (DOE) Town Halls on Artificial Intelligence (AI) for Science

The report documents the DOE Town Halls held during 2019 at Argonne National Laboratory, Oak Ridge National Laboratory, Lawrence Berkeley National Laboratory, and in Washington, DC. From July to October 2019, the Argonne, Oak Ridge, and Berkeley National Laboratories hosted a series of four town hall meetings attended by more than 1,000 U.S. scientists and engineers. The goal of the town hall series was to examine scientific opportunities in the areas of artificial intelligence (AI), Big Data, and high-performance computing (HPC) in the next decade, and to capture the big ideas, grand challenges, and next steps to realizing these opportunities. In this report and in the Department of Energy (DOE) laboratory community, we use the term “AI for Science” to broadly represent the next generation of methods and scientific opportunities in computing, including the development and application of AI methods (e.g., machine learning, deep learning, statistical methods, data analytics, automated control, and related areas) to build models from data and to use these models alone or in conjunction with simulation and scalable computing to advance scientific research. The AI for Science town hall discussions focused on capturing the transformational uses of AI that employ HPC and/or data analysis, leveraging data sets from HPC simulations or instruments and user facilities, and addressing scientific challenges unique to DOE user facilities and the agency’s wide-ranging fundamental and applied science enterprise.

36 MATERIALS SCIENCE↗

DOE OSTI2020

The Dark Energy Spectrographic Instrument (DESI) Corrector Assembly

The specific research of the DESI project is to study in detail the expansion history of the Universe over the past 10 billion years. In order to do this, the project designed, fabricated, tested and commissioned the DESI instrument which has been deployed at the Mayall Telescope at the Kitt Peak National Observatory near Tucson, Arizona. The DESI project was conducted by approximately 30 US and foreign national laboratories. Our CRADA with University College London (UCL) involved both research planning for eventual observing on the DESI telescope; and in the build of the optical corrector, a major part of the instrument. The key major goals of this CRADA were achieved. For survey planning, Drs. Lahav, Abdalla, Peiris, Pontzen and Dr. Farihi were all important contributors to the working groups to which they were assigned. Their modelling efforts, cosmological simulations, target selection and analyses of imaging surveys have been vital in the early planning for targets during commissioning. The major role UCL played in the development of the instrument was performed by Drs. Doel and Brooks. The optical corrector components were developed by scientists and engineers at Lawrence Berkeley National Laboratory and at Fermi National Accelerator Laboratory. UCL was assigned the arduous responsibility for creating the instrumentation necessary to take all the separate components (lenses, cells, rings) and incorporate them, while precisely aligning the optics. Following that, they installed the corrector inside the barrel and shipped everything to the Mayall. It was a great success that the optical barrel arrived safely in good condition. Drs. Doel and Brooks were involved in every step of the fabrication and kept in constant contact with the LBNL DESI Project Manager and Project Director. They were extremely successful in their alignment, which was proved by early observations. First light on the telescope was achieved on October 22, 2020. The first spectrum was taken of a random star at zenith. Shortly thereafter, the telescope slewed to M33 and several spectra were taken there and later in the Persus nebula. It was a major accomplishment for the project.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Advanced Simulation and Experiments of Strongly Coupled Geomechanics and Flow for Gas Hydrate Deposits: Validation and Field Application. Final Report

The objectives of the proposed research are (1) to investigate geomechanical responses induced by depressurization experimentally and numerically; (2) to enhance the current numerical simulation technology in order to simulate complex physically coupled processes by depressurization and (3) to perform in-depth numerical analyses of two selected potential production test sites: one based on the deposits observed at the Ulleung basin UBGH2-6 site; and the other based on well-characterized accumulations from the westend Prudhoe Bay. To these ends, the recipient will have the following specific objectives: 1). Information obtained from multi-scale experiments previously conducted at the recipient’s research partner (the Korean Institute of Geoscience and Mineral Resources (KIGAM)) that were designed to represent the most promising known Ulleung Basin gas hydrate deposit as drilled at site UBGH2-6 will be evaluated (Task 2). These findings will be further tested by new experimental studies at Lawrence Berkeley National Laboratory (LBNL) and Texas A&M (TAMU) (Task 3) that are designed capture complex coupled physical processes between flow and geomechanics, such as sand production, capillarity, and formation of secondary hydrates. The findings of Tasks 2 and 3 will be used to further improve numerical codes. 2) Develop (in Tasks 4 through 6) an advanced coupled geomechanics and non-isothermal flow simulator (T+MAM) to account for large deformation and strong capillarity. This new code will be validated using data from the literature, from previous work by the project team, and with the results of the proposed experimental studies. The developed simulator will be applied to both Ulleung Basin and Prudhoe Bay sites, effectively addressing complex geomechanical and petrophysical changes induced by depressurization (e.g., frost-heave, strong capillarity, cryo-suction, induced fracturing, and dynamic permeability).

02 PETROLEUM↗

DOE OSTI2020

Nuclear Physics Network Requirements Review Report

The Energy Sciences Network (ESnet) is the Office of Science’s high-performance network user facility, delivering highly reliable data transport capabilities optimized for the requirements of data-intensive science. In essence, ESnet is the circulatory system that enables the U.S. Department of Energy (DOE) science mission by connecting each and every DOE lab and its user facilities. ESnet is funded and stewarded by the Advanced Scientific Computing Research (ASCR) Program and managed and operated by the Scientific Networking Division at Lawrence Berkeley National Laboratory (LBNL). ESnet is widely regarded as a global leader in the research and education networking community. ESnet connects DOE national laboratories, user facilities, and major experiments so scientists can use remote instruments and computing resources as well as share data with collaborators, transfer large data sets, and access distributed data repositories. While ESnet provides network connectivity, it cannot be characterized as an internet service provider as it is specifically built to provide a range of network services that are tailored to meet the unique requirements of DOE’s data-intensive science.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

HPC4Mfg with Samsung: Making semiconductor devices cool through HPC ab initio simulations

For decades, the semiconductor technology has followed the Moore’s law, making newer devices more powerful and energy efficient. Recently, however, it has reached a point where the performance and the energy efficiency of the device do not improve with the shrinking device size. One of the fundamental reasons of this deviation from the past trend is the interconnect resistance, which becomes larger with the shrinking size. The devices size is so small that the quantum mechanical effects can no longer be ignored and the traditional continuum simulation tools such as TCAD become inadequate. In this project, Samsung Semiconductor Inc. and Lawrence Berkeley National Laboratory has collaborated to perform first of kind device-scale ab initio simulations to optimize materials and interconnect morphology to minimize interconnect resistance. We have tested the use of LS3DF method and the PEtot_trans approach on top of the folded spectrum method (FSM) Escan code to calculate the scattering state, and to study various effects influence the interconnect conductivity. We found that, the LS3DF can be used to calculate such metallic system. On the other hand, the use of Escan code to solve the linear equation is not practical due to the slow convergence. We have implemented a Chebyshev filter technique to calculate a few hundred eigen states near the scattering state energy E, then use these eigen states as preconditioner to solve the linear equation. We have used this approach to study the different factors which affect the interconnect conductivity, including the shape, the point defect, the temperature, and the grain boundary.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Site 200 #1400 Block Area New Trailers Project, Soil Sampling and Analysis Plan/Quality Assurance Plan

Lawrence Livermore National Laboratory's (LLNL) Project Management Office (PMO) is proposing to install a series of modular trailers and install associated underground utilities in the 1400 Block at the Livermore Site. This Sampling and Analysis Plan (SAP) outlines the processes and procedures to collect environmental and geotechnical soil samples from the project area and to send the samples to the appropriate laboratory or laboratories for analysis or testing. The resulting environmental laboratory data will determine whether excavated soils can be reused on the project, or which type of landfill or landfills the soils may be sent for disposal. This SAP has been prepared and is organized to be consistent with LLNL's Soils Screening and Management Plan (SSMP) (LLNL, 2019), as well as the U.S. Environmental Protection Agency's (EPA) Data Quality Objectives programs (EPA, 2006).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Building 851 Modeling Assumptions [and Supporting Docs]

Several supporting documents are provided regarding the modeling assumptions for building 851 at Lawrence Livermore National Laboratory.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Monthly Sewer Monitoring Report for LLNL Livermore Site, April 2020

Lawrence Livermore National Laboratory (LLNL) collects effluent samples from its sewer outfall at the B196 Sewer Monitoring Station (SMS). Effluent flow-proportional composite samples are collected at the SMS on a daily (midnight-to-midnight), weekly (Thursday through Wednesday), and “monthly” (composited from daily) basis; effluent grab samples are also collected each month at that same location. Certified contract laboratories analyzes these compliance samples, and results (Tables 1–3) are used to establish LLNL compliance with the 2019–2020 Wastewater Discharge Permit (Permit 1250) granted by the City of Livermore Water Resources Division (WRD). Supplemental analyses for biochemical oxygen demand (BOD) and total suspended solids (TSS) are performed onsite and reported (Table 4) for the calculation and assessment of sewer service charges. Quarterly, effluent is sampled for metals (24-hour composite) and cyanide (grab sample) concentrations (mg/L). The results are presented in Table 5. In addition to the sampling noted above, the SMS continuously monitors LLNL sewage effluent in real-time for flow rate, pH, metals, and radioactivity. Standard measurement methods are used to monitor flow and pH to determine permit compliance. Unique nonstandard analytical methods monitor for the presence of metals and radioactivity using x-ray fluorescence (XRF) and gamma spectroscopy, respectively. If an anomalous condition is detected by the monitoring system, an alarm activates LLNL’s Sewer Diversion Facility (SDF) and Livermore Water Reclamation Plant (LWRP) operators are notified that a potential release has occurred.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Evaluation of Engineered Barrier Systems (FY19 Report)

This report describes research and development (R&D) activities conducted during fiscal year 2019 (FY19) specifically related to the Engineered Barrier System (EBS) R&D Work Package in the Spent Fuel and Waste Science and Technology (SFWST) Campaign supported by the United States (U.S.) Department of Eneregy (DOE). The R&D activities focus on understanding EBS component evolution and interactions within the EBS, as well as interactions between the host media and the EBS. A primary goal is to advance the development of process models that can be implemented directly within the Genreric Disposal System Analysis (GDSA) platform or that can contribute to the safety case in some manner such as building confidence, providing further insight into the processes being modeled, establishing better constraints on barrier performance, etc.The FY19 EBS activities involved not only modeling and analysis work, but experimental work as well. The report documents the FY19 progress made in seven different research areas as follows: (1) thermal analysis for the disposal of dual purpose canisters (DPCs) in sedimentary host rock using the semianalytical method, (2) tetravalent uranium solubility and speciation, (3) modeling of high temperature, thermal-hydrologic-mechanical-chemical (THMC) coupled processes, (4) integration of coupled thermalhydrologic- chemical (THC) model with GDSA using a Reduced-Order Model, (5) studying chemical controls on montmorillonite structure and swelling pressure, (6) transmission x-ray microscope for in-situ nanotomography of bentonite and shale, and (7) in-situ electrochemical testing of uranium dioxide under anoxic conditions. The R&D team consisted of subject matter experts from Sandia National Laboratories, Lawrence Berkeley National Laboratory (LBNL), Los Alamos National Laboratory (LANL), Pacific Northwest National Laboratory (PNNL), the Bureau de Recherches Géologiques et Minières (BRGM), the University of California Berkeley, and Mississippi State University. In addition, the EBS R&D work leverages international collaborations to ensure that the DOE program is active and abreast of the latest advances in nuclear waste disposal. For example, the FY19 work on modeling coupled THMC processes at high temperatures relied on the bentonite properties from the Full-scale Engineered Barrier EXperiment (FEBEX) Field Test conducted at the Grimsel Test Site in Switzerland. Overall, significant progress has been made in FY19 towards developing the modeling tools and experimental capabilities needed to investigate the performance of EBS materials and the associated interactions in the drift and the surrounding near-field environment under a variety of conditions including high temperature regimes.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

BioGeoChemistry of Actinides (LLNL SFA OBER - SBR FY20 Program Management and Performance Report)

The focus of the BioGeoChemistry of Actinides SFA is to identify and quantify the biogeochemical processes and the underlying mechanisms that control actinide mobility in an effort to reliably predict and control the cycling and migration of actinides in the environment. The research approach includes: (1) Field Studies (Research Thrust 1) that capture actinide behavior on the timescale of decades and (2) Fundamental Laboratory Studies (Research Thrust 2) that isolate specific biogeochemical processes observed in the field. These research thrusts are underpinned by the unique capabilities and staff expertise at Lawrence Livermore National Laboratory (LLNL), allowing the BioGeoChemistry of Actinides SFA to advance our understanding of actinide migration behavior in the environment, and serve as an international resource for environmental radiochemistry research (Figure 1). Research Thrusts 1 and 2 are guided by broad central hypotheses: Thrust 1 Hypothesis: Biogeochemical processes occurring on the timescale of years to decades lead to greater actinide recalcitrance in sediments and limit their migration in surface and groundwater. Thrust 2 Hypothesis: Long-term biogeochemical processes include mineral and surface alteration, which leads to stabilization of actinide surface associations or incorporation into mineral precipitates. Our strategic goal is to use the knowledge gained from our Science Plan to advance our understanding of the behavior of actinides, providing DOE with the scientific basis for remediation and long-term stewardship of DOE’s legacy sites and, more broadly, increasing our understanding of transport phenomena in environmental systems sciences with a particular emphasis on environmentally relevant (long-term) timescales. Although our focus is on actinide biogeochemistry, the increased focus on biogeochemistry at unique Test Bed locations associated with this SFA is providing fundamental information on redox processes and associated microbiological processes that control the cycling of redox sensitive metals under dynamic and transient biogeochemical conditions.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

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

SIGNAL Game Manual

SIGNAL is a first of its kind experimental wargame developed as part of the Project on Nuclear Gaming (PoNG). In this document we describe the rules and game mechanics associated with the online version of SIGNAL created by team members from the University of California, Berkeley, Sandia National Laboratories, and Lawrence Livermore National Laboratory and sponsored by the Carnegie Corporation of New York. The game was developed as part of a larger research project to develop the experimental wargaming methodology and explore its use on a model scenario: the impact of various military capabilities on conflict escalation dynamics. We discuss the results of this research in a forthcoming paper that will include this manual as an appendix. It is our hope that this manual will both contribute to our players' understanding of the game prior to play and that it will allow for replication of the SIGNAL game environment for future research purposes. The manual begins by introducing the terminology used throughout the document. It then outlines the technical requirements required to run SIGNAL. The following section provides a description of the map, resources, infrastructure, tokens, and action cards used in the game environment. The manual then describes the user interface including the chat functions, trade mechanism, currency and population counts necessary for players to plan their actions. It then turns to the sequence of player actions in the game describing the signaling, action, and upkeep phases that comprise each round of play. It then outlines the use of diplomacy including alliances with minor states and trade between players. The manual also describes the process for scoring the game and determining the winner. The manual concludes with tips for players to remember as they embark upon playing the game.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Monthly Sewer Monitoring Report for LLNL Livermore Site (Jun 2020)

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

LLNL Semiannual Wastewater Point Source Monitoring Report (July 2020)

In accordance with the Code of Federal Regulations, Title 40, Part 403.12(e), Lawrence Livermore National Laboratory (LLNL) submits a semiannual monitoring report regarding federally regulated wastewater generating processes (categorical processes) that discharge wastewater to the sanitary sewer system. Attachments A-2 and A-3 of the 2019-2020 Wastewater Discharge Permit #1250 granted to LLNL by the City of Livermore Water Resources Division (WRD) also mandate submission of this report. The LLNL Livermore Site is required to monitor identified electrical and electronic components processes (40 CFR Part 469) and metal finishing processes (40 CFR Part 433) semiannually and to submit monitoring reports in January and July of each year. Under authority delegated to enforce compliance with these regulations, the WRD reviews this report. This report provides information on the significant metal-finishing operations and electrical and electronic component operations located at the Livermore Site during the period from December 1, 2019 through May 31, 2020 and includes descriptions of the LLNL regulated (categorical) processes that discharge to the sanitary sewer. Attachments A-2 and A-3 of the 2019-2020 Wastewater Discharge Permit #1250 provide the list of categorical processes and the required self-monitoring program for point-source discharges at LLNL. The monitoring data collected for this report documents compliance with all federal and local pretreatment limits. Compliance certification accompanies this report, as required by federal regulations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Report on the recovery of legacy 1997-1998 Depth-of-Burial / Tunnel-and-Hole-Closure explosion data from the Kazakhstan former Soviet nuclear test site, Semipalatinsk.

In 1996, negotiations between the National Nuclear Center of the Republic of Kazakhstan (NNC), the U.S. Defense Special Weapons Administration (DSWA) and the U.S. Department of Energy led to an agreement for a joint series of experiments at the former Soviet nuclear test site Semipalatinsk (STS). These experiments had a dual purpose: to close holes and tunnels originally created for the purpose of testing nuclear weapons, and to characterize explosive sources at a former nuclear test site. This report covers the recovery of legacy data from the experiments conduct in 1997 and 1998. Two teams collected data. Los Alamos National Laboratory (LANL), in collaboration with the NNC, collected the near-source (local) data out to approximately 20 km. Lamont-Doherty Earth Observatory (LDEO), with funding from Lawrence Livermore Laboratory (LLNL), also in collaboration with NNC, collected regional data, 200 – 1000 km distant, leveraging the KZ regional seismic network that LDEO had recently installed in collaboration with NNC. The two teams also worked together to some extent, regarding instrumentation and planning. This report primarily addresses the near-source data collected by the LANL/NNC team.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2020

Soil Sample Plan in Support of the Site 300 Explosives Waste Treatment Facility Ecological Risk Assessment Pursuant to the Hazardous Waste Facility Permit, Part V, Special Condition #14 a-f. August 2020

The Department of Toxic Substances Control issued the Final Hazardous Waste Facility Permit to Lawrence Livermore National Laboratory, Site 300 in 2017. As part of the continual process to ensure waste treatment emissions are not impacting ecological receptors, LLNL analyzed soil samples in the vicinity of the Explosive Waste Treatment Facility (EWTF) Burn Units (i.e., Burn Cage and Burn Pan) and the Detonation Pad. Soil samples were analyzed by EPA Solid Waste 846 Methods for furans, explosives, metals, and semivolatile compounds. In all samples, furans, explosives, and semi-volatile organic compounds were not detected. Metals were detected at concentrations below background levels. This soil sample plan will sample the same four downwind areas of the Burn Units and the same downwind areas of the Detonation, as well as including four new sample locations. The four new locations will be located to the northeast and southwest of the Burn Units and Detonation (as shown in Figure 3). The constituents to be analyzed are in Tables 2 and 3. Perchlorate was not identified as a constituent of concern in the 2007 Soil Sampling Plan. However, for this plan, all soil samples will be analyzed for perchlorate. After completion of the sampling event, a soil sample report will be submitted to DTSC in accordance with requirements specified in the Hazardous Waste Facility Permit, Part V, Special Conditions 16 a-f. This proposed soil sampling plan will be fully implemented no later than one year after receiving DTSC approval, in accordance with the Hazardous Waste Facility Permit, Part V, Special Condition 15.

54 ENVIRONMENTAL SCIENCES↗