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Report series: Evaluation, Finding of Effect, and Mitigation Documentation for the 1960s Dormitories and 1950s Quonset Hut Foundations, Mercury, Area 23, Nevada National Security Site, Nye County, Nevada [3 Reports Consolidated]

The U.S. Department of Energy, National Nuclear Security Administration Nevada Field Office (NNSA/NFO) plans to modernize the town of Mercury at the Nevada National Security Site (NNSS) in Nye County, Nevada, to meet current and future National Weapons Science, Global and Homeland Security Programs, and Environmental Management mission requirements. These plans—including anticipated demolitions, consolidations, and rebuilding at Mercury—are considered an undertaking subject to review under Title 54 U.S.C. § 306108, commonly known as Section 106 of the National Historic Preservation Act, Title 54 U.S.C. § 300101, et seq., and its implementing regulations, 36 C.F.R. Part 800. Desert Research Institute (DRI) completed an architectural survey of Mercury in 2017. This effort resulted in the identification, recording, and evaluation of the Mercury Historic District, as well as the identification of its contributing components. This district was recommended eligible to the National Register of Historic Places (NRHP or National Register) under Criteria A and C, but was unevaluated under Criteria B and D at that time. The Mercury Historic District contains 153 individual landscapes, buildings, and structures. Of these resources, DRI recommends all except one as contributing elements of the historic district during its period of significance corresponding to nuclear testing from 1951 through 1992. During most of the Cold War, the land now called the NNSS was referred to as the Nevada Test Site (NTS). This report evaluates resources dating to the 1950s and 1960s between Jangle and Knothole Streets and south of Ranger Avenue in Mercury prior to the proposed demolition of all resources in that area between Sandstone and Greenhouse Avenues as a phase of the larger modernization program mentioned above. Although the Mercury Historic District as a whole is eligible to the National Register, further evaluation of these properties, as detailed in this report, indicates that none are individually eligible under any of the Secretary of Interior’s Significance Criteria, either at the national or local level.

54 ENVIRONMENTAL SCIENCES↗

LAMP Technical Readiness Evaluation Report (Rev. 1)

An internal preliminary evaluation of Critical Technology Elements (CTEs) for the LANSCE Modernization Project (LAMP) was completed. Corresponding Technical Readiness Levels (TRLs) were also determined for all subsystems using the criteria of DOE G 413.3-4A, Technical Readiness Assessment Guide. The scope of the evaluation was limited to the project Work Breakdown Structure (WBS) elements as defined for the RFQ Injector and Drift Tube Linac (DTL) systems only. Integration of Instrumentation and Controls (I&C) and Safety Systems was not considered, although specific technologies as related to the RFQ and DTL systems were included. Other elements of the project such as Shielding, System Design, Technical Management, and additional facility integration needed to enable off-line testing and pre-installation commissioning were also not evaluated. Each technical subsystem element was evaluated for technical readiness, however, not all were found to meet the criteria for a CTE. Only two subsystem elements were determined to meet the CTE criteria. Their associated TRLs are summarized in the table below. These subsystem elements of the project have the lowest technical readiness due to either being new, novel or modified, requiring additional R&D before being capable of meeting the project Key Performance Parameters (KPPs) and subsystem requirements, or present technology exists but has not yet been demonstrated in a relevant environment. All other subsystems were determined to have a TRL of 8, indicating that actual operating systems exist having similar performance requirements as needed for LAMP. Details of the technical readiness evaluation for each subsystem is given in the following sections of this report.

43 PARTICLE ACCELERATORS↗

Results and lessons learned from accelerating radio frequency modeling using machine learning [slides]

The “advanced tokamak” reactor concept is a leading candidate for a steady state fusion pilot plant. An advanced tokamak (AT) sustains a majority of the required plasma current with effects resulting from maintenance of the peaked pressure at the device center. This current is augmented by auxiliary current drive sources. These auxiliary actuators may consist of neutral particle beams and/or radio frequency (RF) systems such as lower hybrid current drive (LHCD) and high harmonic fast wave (HHFW) current drive using radio and microwaves from antennas. The primary focus of this work is to develop models of RF current profile control suitable for use in integrated modeling frameworks and for real-time control in experiments. Direct physics models of RF current drive can be computationally intensive. In order to achieve predictive times appropriate for the thousands of calls needed in real-time control of experiments and for use in integrated models, we will apply modern machine learning (ML) techniques to accelerate these models and interpolate their results. To generate the fast and accurate models for use in control level algorithms and integrated modeling we need to replace present models with high dimensional interpolation of their results. We will perform additional simulations across a broader parameter range for EAST and other tokamaks in different physics regimes (Alcator C-Mod, DIII-D, WEST, CFETR, ARC, ITER) and combine them into a larger database for training and testing of the ML models. Further testing of the control level models with experimental current profile data from EAST and C-Mod tokamaks will provide additional confirmation of the control level model before integration in a tokamak control system or integrated modeling suite. ML will be used to optimize the selection of training data consisting of RF current driven at different values of density profile, temperature profile, plasma current, and wavenumber. ML will also be used to facilitate classification of current drive from these input data. The output of this effort will be a validated classifier capable of determining the current drive profiles for HHFW CD and LHCD on a mille-second timescale. This will provide a breakthrough capability enabling real-time control of RF driven current profiles in experiments including ITER ICRF and use integrated modeling frameworks requiring thousands of current profile calculations in discharge simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Telescopes and space exploration

The necessity for different types of telescopes for astronomical investigations is discussed. Major findings in modern astronomy by ground-based and spaceborne telescopes are presented. Observations of the Crab Nebula, solar flares, interstellar gas, and the Black Hole are described. The theory of the oscillating universe is explored. Operating and planned telescopes are described.

Brandt, J. C.↗

Microbial metabolism of Tholin

Tholin, a class of complex organic heteropolymers hypothesized to possess wide solar system distribution, is shown to furnish the carbon and energy requirements of a wide variety of common soil bacteria which encompasses aerobic, anaerobic, and facultatively anaerobic bacteria. Some of these bacteria are able to derive not merely their carbon but also their nitrogen requirements from tholin. The palatability of tholins to modern microbes is speculated to have implications for the early evolution of microbial life on earth; tholins may have formed the base of the food chain for an early heterotrophic biosphere, prior to the evolution of autotrophy on the early earth.

Stoker, C. R.↗

The environment power system analysis tool development program

The Environment Power System Analysis Tool (EPSAT) is being developed to provide space power system design engineers with an analysis tool for determining system performance of power systems in both naturally occurring and self-induced environments. The program is producing an easy to use computer aided engineering (CAE) tool general enough to provide a vehicle for technology transfer from space scientists and engineers to power system design engineers. The results of the project after two years of a three year development program are given. The EPSAT approach separates the CAE tool into three distinct functional units: a modern user interface to present information, a data dictionary interpreter to coordinate analysis; and a data base for storing system designs and results of analysis.

Jongeward, Gary A.↗

Integrated Ground Operations Demonstration for Responsive Space Access

Integrated Ground Operations Demonstration Units (IGODU) project developed to mature, integrate and demonstrate advancements in cryogenics, system health management and command and control technologies. Two Distinct Testing Environments: a) GODU Integrated Refrigeration and Storage - GODU LH2; b) GODU Autonomous Control - GODU LO2. Scope: I. GODU LH2: a) Investigate alternative storage and distribution architecture for future cryogenic propellant operations. b) Demonstrate advanced cryogenic propellant handling operations (liquefaction, storage and distribution) of normal boiling point and sub-cooled cryogenic propellants. II. GODU L02: a) Develop and demonstrate advanced control and health management technologies and techniques to autonomously control cryogenic propellant servicing operations. b) Investigate modern COTS hardware and control systems in an effort to reduce the "standing army" of engineers associated with maintaining and operating ground systems through the use of health management and autonomous control technologies. Goals: a) Raise Technology Readiness Levels (TRL) and Integration Readiness Levels (IRL) of several key technology development areas. b) Reduce operations lifecycle costs of future test programs and launch complexes. c) Demonstrate technologies for future exploration beyond low earth orbit. d) Serve as test environments for extraterrestrial surface operations.

Johnson, Robert G.↗

Holocene Accumulation and Ice Flow near the West Antarctic Ice Sheet Divide Ice Core Site

The West Antarctic Ice Sheet Divide Core (WDC) provided a high-resolution climate record from near the Ross-Amundsen Divide in Central West Antarctica. In addition, radar-detected internal layers in the vicinity of the WDC site have been dated directly from the ice core to provide spatial variations in the age structure of the region. Using these two data sets together, we first infer a high-resolution Holocene accumulation-rate history from 9.2 thousand years of the ice-core timescale and then confirm that this climate history is consistent with internal layers upstream of the core site. Even though the WDC was drilled only 24 kilometers from the modern ice divide, advection of ice from upstream must be taken into account. We evaluate histories of accumulation rate by using a flowband model to generate internal layers that we compare to observed layers. Results show that the centennially averaged accumulation rate was over 20 percent lower than modern at 9.2 thousand years before present (B.P.), increased by 40 percent from 9.2 to 2.3 thousand years B.P., and decreased by at least 10 percent over the past 2 thousand years B.P. to the modern values; these Holocene accumulation-rate changes in Central West Antarctica are larger than changes inferred from East Antarctic ice-core records. Despite significant changes in accumulation rate, throughout the Holocene the regional accumulation pattern has likely remained similar to today, and the ice-divide position has likely remained on average within 5 kilometers of its modern position. Continent-scale ice-sheet models used for reconstructions of West Antarctic ice volume should incorporate this accumulation history.

ice↗

Using XRD to Characterize Sediment Sorting in a Mars Analog Glacio-Fluvio-Eolian Basaltic Sedimentary System in Iceland

The martian surface has a primarily basaltic composition and is dominated by sedimentary deposits. Ancient layered sedimentary rocks have been identified across the planet from orbit, have been studied in situ by the Mars Exploration Rovers and the Mars Science Laboratory rover, and will be studied by the Mars 2020 rover. These ancient sedimentary rocks were deposited in fluvial, lacustrine, and eolian environments during a warmer and wetter era on Mars. It is important to study the composition of sediments in Mars analog environments to characterize how minerals in basaltic sedimentary systems are sorted and/or aqueously altered. This information can help us better interpret sedimentary processes from similar deposits on Mars and derive information about the igneous source rocks. Sediment sorting has been studied extensively on Earth, but not typically in basaltic environments. Previous work has addressed sorting of basaltic sediments through experimental techniques and in modern eolian basaltic systems and aqueous alteration in subglacial and proglacial environments. We add to this body of research by studying sediment sorting and aqueous alteration in a glacio-fluvio-eolian basaltic system in southwest Iceland.

Rampe, E. B.↗

Modern Software Engineering and Research [Slides]

The goals of this teaching workshop are for the learners to leave with a broad view of University curriculum, successes and limitations, and the state of industry; an awareness of grand challenges in software engineering; and an awareness of current approaches to address those challenges.

42 ENGINEERING↗

S4PST: Sustainability for Programming Systems and Tools: May Workshop Report

The US Department of Energy (DOE) Exascale Computing Project (ECP) has fostered and strengthened the use of modern software engineering practices for developing applications and libraries, and this effort has resulted in the coordinated and interoperable E4S1 and xSDK2 ecosystems. Although this approach is cost-effective, it relies on robust programming systems and tools (PST) as the underlying foundation for our HPC software. At present, our primary PST stack consists of traditional high-performance computing (HPC) languages, namely Fortran, C, C++, and the popular Python language for data analysis and AI workflows. These languages support various programming frameworks and run-time abstractions that enable parallelism and concurrency across multiple node architectures and thousands of nodes through a variety of interconnect systems. However, to accommodate users’ diverse needs, certain aspects of the HPC ecosystem are delegated to vendor-specific or third-party implementations that extend beyond a particular scientific domain. This broader scope results in a multitude of specifications and variations, which leads to a complex orchestration of many-ecosystems. Unfortunately, this complexity in the ecosystem imposes additional overhead costs on consumers during the latter stages of the development cycle. In addition to the software ecosystem challenge, the upcoming conclusion of the ECP by December 2023 has raised significant concerns within the HPC programming systems community, from both the economic and social perspectives. The ECP has implemented a management structure for software development and funding decisions across all ECP participants by following a conventional hierarchical and centralized approach. However, this structure has prompted certain considerations within the community, particularly in anticipation of the Software Sustainability initiative by the DOE’s Advanced Scientific Computing Research Program (ASCR). For the success of this new initiative, it is of utmost importance to secure consistent funding and foster close engagement with researchers and core developers of existing programming-system products. This collaboration is vital to maintaining the critical capabilities of the current software during the transition phase while proactively adapting to future technology and workforce trends. The community recognizes the significance of adapting to emerging trends and is aware of the inherent fragility of the HPC software ecosystem, particularly in relation to programming systems that cater to all users. The ability to adapt and evolve is essential to staying relevant and effectively addressing these technical, economic, and social challenges. The S4PST team, which represents one of the six ASCR Software Sustainability seedling projects, is dedicated to tackling these challenges through community-based approaches that go beyond the scope of the DOE. This involves collaboration between national laboratories with academia, non-DOE institutions, hardware and system vendors, and international partners. By fostering these partnerships, we aim to create a robust and sustainable HPC software ecosystem that can effectively meet the needs of the community. This new community effort, driven by the eight DOE labs, will take on the responsibility of guiding funding decisions for programming-systems development and maintenance with transparency and consistency across all decisions. Additionally, the team will offer common technical services to the programming systems community, irrespective of their funding situations, and facilitate community-wide incubation to proactively nurture the software ecosystem. By actively engaging with stakeholders and employing a collaborative approach, we can collectively shape the future of programming systems and ensure a robust and thriving HPC software landscape. On May 11–12, 2023, the S4PST team conducted its inaugural kick-off workshop at the Innovative Computing Laboratory (ICL) in the University of Tennessee, Knoxville, hosted by Hartwig Anzt. The workshop encompassed various sessions dedicated to presentations and discussions, with the aim of comprehending the team members’ perspectives on the vision of software sustainability. Additionally, the workshop aimed to identify the technical, economic, and social requirements for sustaining the programming-systems community in the field of HPC. This report provides a summary of the S4PST effort by highlighting five major thrust areas discussed during the workshop: (i) community, (ii) technical support, (iii) training and diversity, (iv) verification, validation and correctness, and (v) emerging technologies. It also encompasses an overview of the presentations and discussions held throughout the event, our views and potential synergies with other seedling efforts, along with the outcomes and key takeaways from our initial discussions.

97 MATHEMATICS AND COMPUTING↗

Molecular replication

The object of our research program is to understand how polynucleotide replication originated on the primitive Earth. This is a central issue in studies of the origins of life, since a process similar to modern DNA and RNA synthesis is likely to have formed the basis for the most primitive system of genetic information transfer. The major conclusion of studies so far is that a preformed polynucleotide template under many different experimental conditions will facilitate the synthesis of a new oligonucleotide with a sequence complementary to that of the template. It has been shown, for example, that poly(C) facilitates the synthesis of long oligo(G)s and that the short template CCGCC facilities the synthesis of its complement GGCGG. Very recently we have shown that template-directed synthesis is not limited to the standard oligonucleotide substrates. Nucleic acid-like molecules with a pyrophosphate group replacing the phosphate of the standard nucleic acid backbone are readily synthesized from deoxynucleotide 3'-5'-diphosphates on appropriate templates.

Orgel, L. E.↗

Linear and Nonlinear Solvers for Simulating Multiphase Flow within Large-Scale Engineered Subsurface Systems

Simulation of multiphase flow in the subsurface is well-known to be computationally challenging. While there have been many studies that have explored approaches to overcoming these challenges, they often utilize relatively simple case studies. In this paper, we focus on the unique numerical challenges posed by modeling large-scale engineered subsurface systems, characterized by discrete features embedded in a heterogeneous natural subsurface setting. The man-made features such as shafts, tunnels, and barriers often cause multiple challenges in modeling the domain for multiphase porous media flow. This flow scenario can have a wide range of applications such as nuclear waste repositories, enhanced recovery of a petroleum reservoir, geothermal engineering, and carbon sequestration. An example of these severe numerical challenges is the case of performance assessment (PA) for Waste Isolation Pilot Plant (WIPP), the only operating deep geological repository in the US, which simulates extreme material properties of bedded salt rock formation and extreme contrast due to open excavation next to the formation. The models have extremes not only of permeability and porosity but also of the constitutive models needed for multiphase flow; additionally, they have process models like salt creep closure reducing porosity over time, fracturing in clay and anhydrite interbeds of the bedded salt, gas generation from the waste materials, and unintentional human borehole intrusions in some scenarios. Numerical simulations require the solution of coupled systems of nonlinear PDEs; in our work, we use the open-source simulator PFLOTRAN which is based on Finite Volume discretization. The solution of the nonlinear equations requires use of the Newton-Raphson iteration at each time step, which entails the solution of the linearized Jacobian system at each iteration. The effects of all the processes (i.e., large number of unknowns, highly nonlinear constitutive relations, large contrasts in material properties in short distances) lead to an ill-conditioned Jacobian matrix that severely challenges traditional linear solver, i.e., stabilized biconjugate gradient with block Jacobi incomplete LU preconditioner (BCGS-ILU) leading to non-convergence for traditional Newton-Raphson nonlinear solver causing unacceptably long computation time for each model. This paper presents linear solvers such as constrained pressure residual (CPR) two-stage preconditioner with alternate-block-factorization (ABF) and quasi- implicit pressure and explicit saturation (QIMPES) decouplers and flexible generalized residual solver (FGMRES). The new general-purpose nonlinear solver, Newton trust-region dogleg Cauchy (NTRDC), is also introduced to resolve extreme nonlinearities in the models. We demonstrate the effectiveness of each method relative to the default BCGS-Newton solver. The two best cases had nearly 50 times speed-up and achieved completion of a simulation in 14 hours that never completed due to non-convergence with the default solver. We also investigate the strong scalability of each method and discuss some of the deficiencies found for Block Jacobi preconditioner using parallel domain decomposition, and node packing effects of modern processor architecture.

Preconditioner, Nonlinear, Porous media, Multiphas↗

Stratospheric ozone depletion in the Antarctic region triggers intense changes in sea salt aerosol geochemistry

Abstract Since the early 1980s, the Antarctic environment has served as a natural field laboratory for researchers to investigate the effects of stratospheric ozone depletion, which has resulted in increased surface ultraviolet radiation levels. However, its effective threats still present gaps. We report new pieces of evidence of increased ultraviolet radiation impacting West Antarctica sea salt aerosols. Salt aerosols, particularly in the Southern Ocean Sea, play an important role in the radiative earth balance. To disclose the molecular details of sea salt aerosols, we used a synchrotron-based multi-element microscopic speciation of individual microparticles (Scanning Transmission X-ray Microscopy with Near-Edge X-ray Absorption Fine Structure Spectroscopy combined with Computer-Controlled Scanning Electron Microscopy). Here we identified substantial abundances of chlorine-enriched aerosols in sea salt generated by photolytic products, whereas ice core records revealed increased chlorine depletion from the onset of ozone depletion. Our findings reveal that modern sea salt modification has no Holocene precedent.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Launch Processing System - A system to support the Space Shuttle

Kennedy Space Center (KSC) is designing and acquiring a Launch Processing System (LPS), an important part of Ground Support Equipment (GSE), to Support launch site operations in a more efficient way than was done on previous programs. LPS will provide (1) automatic control of GSE and Shuttle systems for test and operations, (2) real time data analysis and information display, and (3) efficient recall of test data and engineering files to support Shuttle ground operations. Modern automation techniques, off-the-shelf components, and modular design are being employed to the maximum to achieve these goals. The cost of acquisition, operations, and maintenance of LPS is of great importance and is considered with each engineering trade.

Paul, H. C.↗

NASA Langley Transformation Plan

NASA Langley Research Center has a strong history of creating impactful contributions to NASA’s mission and the Nation, working across NASA’s mission directorate portfolio. NASA Langley develops and delivers innovative solutions and technologies across a diversified portfolio that includes aeronautics, space technology and exploration, and science. As NASA Langley enters its 106th year, the Center is working in changing environment driven by the global pace of technology advancement and increased global connectivity. It is within this global context that NASA Langley leadership has recognized the need to intentionally invest in modernization efforts and established the Langley Transformation Initiative. This document outlines the Langley Transformation Initiative vision and goals. Current transformation challenges are described, and a strategy is outlined for how to the Transformation Initiative plans to advance towards the transformation vision.

Transformation↗

Code modernization strategies for short-range non-bonded molecular dynamics simulations

Modern HPC systems are increasingly relying on greater core counts and wider vector registers. Thus, applications need to be adapted to fully utilize these hardware capabilities. One class of applications that can benefit from this increase in parallelism are molecular dynamics simulations. In this paper, we describe our efforts at modernizing the ESPResSo++ simulation package for molecular dynamics by restructuring its particle data layout for efficient memory accesses and applying vectorization techniques to benefit the calculation of short-range non-bonded forces, which results in an overall three times speedup and serves as a baseline for further optimizations. We also implement fine-grained parallelism for multi-core CPUs through HPX, a C++ runtime system which uses lightweight threads and an asynchronous many-task approach to maximize concurrency. Our goal is to evaluate the performance of an HPX-based approach compared to the bulk-synchronous MPI-based implementation. This requires the introduction of an additional layer to the domain decomposition scheme that defines the task granularity. On spatially inhomogeneous systems, which impose a corresponding load-imbalance in traditional MPI-based approaches, we demonstrate that by choosing an optimal task size, the efficient work-stealing mechanisms of HPX can overcome the overhead of communication resulting in an overall 1.4 times speedup compared to the baseline MPI version.

97 MATHEMATICS AND COMPUTING↗

Model estimates of dissolved organic carbon, runoff, snowmelt, and snow water equivalent from 1981-2010 across the western Arctic

This dataset contains estimates of dissolved organic carbon (DOC) yield (mg C m-2), runoff (mm day-1), snow water equivalent (SWE, mm day-1), and snowmelt (mm day-1) from a simulation of the Permafrost Water Balance Model (PWBM v4). The simulation effectively quantifies snowpack accumulation and melt, runoff, and DOC leaching, and broadly capture the seasonal cycle in DOC concentration and mass loadings. Daily air temperature, precipitation, and wind speed data from the Modern-Era Retrospective Analysis for Research and Applications (MERRA) were used for meteorological forcings. The model outputs are organized by grid and day of the month in gzipped ASCII text files contained within each archived ZIP file. No special software is required to work with these data. The basin and domain information files are also ASCII text. The gridded estimates are most useful for analyses of the spatial and temporal variations in terrestrial hydrology and leachate DOC concentrations and loadings across parts of the western Arctic. A manuscript describing the data and associated analysis has been accepted for publication in Journal of Geophysical Research - Biogeosciences (Rawlins et al., 2021).

54 ENVIRONMENTAL SCIENCES↗