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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,567 records · Page 87
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Automation and optimization of stopping and range of ions in matter simulation runtime

Prior to every ion implantation experiment a simulation of the ion range and other relevant parameters is performed using Monte-Carlo based codes. Although increasing computing power has improved the speed of these calculations, the demands on Monte-Carlo codes are also increasing, requiring evaluation of the optimal number of simulations while ensuring accuracy within threshold bounds. We evaluate the “Stopping and Range of Ions in Matter” (SRIM) code due to its widespread usage. We show how dividing simulations into multiple parallel simulations with different random seeds can lead to calculation speedup and find lower bounds for the required number of ion traces simulated based on an exemplar system of a Ga focused ion beam and a high energy C beam as used in high linear energy transfer testing. Here our results indicate simulations can yield results within the underlying data accuracy of SRIM at 10X and 100X shorter simulation time than the SRIM default values.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Selective small-molecule inhibition of an RNA structural element

Riboswitches are non-coding RNA structures located in messenger RNAs that bind endogenous ligands, such as a specific metabolite or ion, to regulate gene expression. As such, riboswitches serve as a novel, yet largely unexploited, class of emerging drug targets. Demonstrating this potential, however, has proven difficult and is restricted to structurally similar antimetabolites and semi-synthetic analogues of their cognate ligand, thus greatly restricting the chemical space and selectivity sought for such inhibitors. Here we report the discovery and characterization of ribocil, a highly selective chemical modulator of bacterial riboflavin riboswitches, which was identified in a phenotypic screen and acts as a structurally distinct synthetic mimic of the natural ligand, flavin mononucleotide, to repress riboswitch-mediated ribB gene expression and inhibit bacterial cell growth. Our findings indicate that non-coding RNA structural elements may be more broadly targeted by synthetic small molecules than previously expected.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

UO{sub 2} and PuO{sub 2} utilization in high temperature engineering test reactor with helium coolant

High temperature engineering test reactor (HTTR) is one of high temperature gas cooled reactor (HTGR) types which has been developed by Japanese Atomic Energy Research Institute (JAERI). The HTTR is a graphite moderator, helium gas coolant, 30 MW thermal output and 950 °C outlet coolant temperature for high temperature test operation. Original HTTR uses UO{sub 2} fuel. In this study, we have evaluated the use of UO{sub 2} and PuO{sub 2} in form of mixed oxide (MOX) fuel in HTTR. The reactor cell calculation was performed by using SRAC 2002 code, with nuclear data library was derived from JENDL3.2. The result shows that HTTR can obtain its criticality condition if the enrichment of {sup 235}U in loaded fuel is 18.0% or above.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2019

Hybrid particle-in-cell simulations of laser-driven plasma interpenetration, heating, and entrainment

Kinetic-ion, quasineutral, fluid-electron particle-in-cell simulations of interpenetrating carbon–carbon plasma flows in 2D RZ cylindrical geometry are presented. The simulations are initialized with solid density targets that are subsequently irradiated by 10 14 W/cm 2 intensity lasers using a raytracing package. The ablation, interpenetration, heating, slowing, entrainment, and stagnation of the plasma flows evolve self-consistently within the code. The particle density, velocity phase space, and fits to the velocity distribution functions are used, along with analytical collisional stopping rates, to interpret the dynamics of the flow evolution. Comparisons to multifluid simulations are described and used to highlight ion-kinetic effects in the setup. Synthetic Thomson scattering diagnostic signals are generated using detailed knowledge of the plasma distribution functions. The large scale of the system, 1 × 1 mm for 2 ns, and the detailed dynamics extracted demonstrate that such hybrid codes are powerful tools for the design and evaluation of laboratory-scale high-energy-density plasma physics experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Identification and characterization of the WYL BrxR protein and its gene as separable regulatory elements of a BREX phage restriction system

Bacteriophage exclusion (‘BREX’) phage restriction systems are found in a wide range of bacteria. Various BREX systems encode unique combinations of proteins that usually include a site-specific methyltransferase; none appear to contain a nuclease. Here we describe the identification and characterization of a Type I BREX system from Acinetobacter and the effect of deleting each BREX ORF on growth, methylation, and restriction. We identified a previously uncharacterized gene in the BREX operon that is dispensable for methylation but involved in restriction. Biochemical and crystallographic analyses of this factor, which we term BrxR (‘BREX Regulator’), demonstrate that it forms a homodimer and specifically binds a DNA target site upstream of its transcription start site. Deletion of the BrxR gene causes cell toxicity, reduces restriction, and significantly increases the expression of BrxC. In contrast, the introduction of a premature stop codon into the BrxR gene, or a point mutation blocking its DNA binding ability, has little effect on restriction, implying that the BrxR coding sequence and BrxR protein play independent functional roles. We speculate that elements within the BrxR coding sequence are involved in cis regulation of anti-phage activity, while the BrxR protein itself plays an additional regulatory role, perhaps during horizontal transfer.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Processing of DNA single-strand breaks with oxidatively damaged ends by LIG1

Abstract DNA ligase 1 (LIG1) seals broken strand breaks by joining two adjacent ends during DNA replication and repair transactions. We previously reported atomic-level insight into the strategies that LIG1 uses to discriminate mismatches or ribonucleotides. However, how LIG1 processes strand breaks with oxidatively damaged ends in the absence and presence of a “wrong” sugar remains unknown. Here, we determined the crystal structures of LIG1/nick DNA complexes with 3′-8-oxodG and 3′-8-oxorG templating A or C during the pre- and post-catalytic steps of the ligation reaction. Our structures demonstrated differences in the distances at the +1 and +2 nucleotides relative to the 3′-end of the nick and a shift in the template base position to accommodate the oxidative lesion depending on the dual coding potential of 8-oxoG, which forms Hoogsteen or Watson–Crick base pairing in -syn or -anti conformation. Furthermore, these structural adjustments lead to mutagenic ligation or non-mutagenic end joining of the nick substrates. Overall, our findings provide mechanistic insight into how LIG1 processes nicks harboring oxidative damage and ribonucleotides to ensure fidelity at the final ligation step of DNA repair and replication to maintain genome integrity.

Balu, Kanal E [Department of Biochemistry and Mole↗
DOE OSTI2019

Self-Generated Magnetic and Electric Fields at a Mach-6 Shock Front in a Low Density Helium Gas by Dual-Angle Proton Radiography

Shocks are abundant both in astrophysical and laboratory systems. While the electric fields generated at shock fronts have recently attracted great attention, the associated self-generated magnetic field is rarely studied, despite its ability to significantly affect the shock profile in the nonideal geometry where density and temperature gradients are not parallel. We report here the observation of a magnetic field at the front of a Mach ~6 shock propagating in a low-density helium gas system. Proton radiography from different projection angles not only confirms the magnetic field’s existence, but also provides a quantitative measurement of the field strength in the range ~5 to 7 T. X-ray spectrometry allowed inference of the density and temperature at the shock front, constraining the plasma conditions under which the magnetic and electric fields are generated. Furthermore, simulations with the particle-in-cell code lsp attribute the self-generation of the magnetic field to the Biermann battery effect (∇n e × ∇T e ).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Quantum Dynamics at Scale: Ultrafast Control of Emergent Functional Materials

Confluence of extreme-scale quantum dynamics simulations (i.e. quantum@scale) and cutting-edge x-ray free-electron laser experiments are revolutionizing materials science. An archetypal example is the exciting concept of using picosecond light pulses to control emergent material properties on demand in atomically-thin layered materials. This paper describes efforts to scale our quantum molecular dynamics engine toward the United States' first exaflop/s computer, under an Aurora Early Science Program project named "Metascalable layered material genome". Key algorithmic and computing techniques incorporated are: (1) globally-scalable and locally-fast solvers within a linear-scaling divide-conquer-recombine algorithmic framework; (2) algebraic `BLASification' of computational kernels; and (3) data alignment and loop restructuring, along with register and cache blocking, for enhanced vectorization and efficient memory access. The resulting weak-scaling parallel efficiency was 0.93 on 131,072 Intel Xeon Phi cores for a 56.6 million atom (or 169 million valence-electron) system, whereas the various code transformations achieved 5-fold speedup. The optimized simulation engine allowed us for the first time to establish a significant effect of substrate on the dynamics of layered material upon electronic excitation.

Algebraic BLASification↗
DOE OSTI2020

S/U Comparison Study with a Focus on USLs

Under a DOE Nuclear Criticality Safety Program (NCSP) task involving Analytical Methods, three Laboratories collaborated in a comparison of results obtained from Sensitivity/Uncertainty (S/U) packages relevant to validation of transport codes. The task involves Institut de Radioprotection et de Sûreté Nucléaire (IRSN), Los Alamos National Laboratory (LANL), and Oak Ridge National Laboratory (ORNL) comparing results of MORET 5/MACSENS V3.0, MCNP6.2/Whisper-1.1, and SCALE 6.2.3/TSUNAMI/USLSTATS respectively. All Monte Carlo transport code results utilize ENDF/B-VII.1. Four cases from the International Handbook of Evaluated Criticality Safety Benchmark Experiments (ICSBEP Handbook) were selected as application models: HEU-MET-FAST-013-001, HEU-SOL-THERM 001-008, PU-MET-FAST-022-001, and PU-SOL-THERM 001-001. Ultimately, comparison is made between Upper Subcritical Limits (USLs) obtained using each code package for each application case. Since differences exist in whether packages take into account margin of subcriticality (MOS), the USL may be computed using bias and bias uncertainty, also known as the calculational margin (CM) in ANSI/ANS 8.24. Application of portions of MOS to the USL for nuclear data uncertainty of and potential code margin is referred to as USL herein. In either case, additional MOS is considered for actual application cases.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Modeling of standing wave RF cavities for tracking through multi-pass energy recovery linac

Short bunches, high current and multiple linac pass are all characteristics of Energy Recovery Linacs (ERLs), which may result in collective effects. They in turn, may affect the beam, degrading its quality, or even yield to instabilities causing a beam loss. To study and mitigate these effects one needs a numerical simulation code, that can take into account both the collective effects, as well as, particular ERL features, such as a multi-turn design that does not reach a steady state or the multiple passages of the beam through Radio-Frequency (RF) cavities at different energies. CODAL [1], a code developed by SOLEIL in collaboration with IJCLab, enables such studies. It is a 6 dimensional (6D) tracking code applying 'kicks' based on the integration of the local Hamiltonian for each element of the lattice. It is also capable of simulating space charge, wakefields and coherent synchrotron radiation. However, to correctly take into account the ERL dynamics, an upgrade had to be made to include the effect of a standing wave RF cavity in 6D. In this paper, we will concentrate on the implementation and benchmarking (with DESY’s tracking code ASTRA [2]) of both the longitudinal and the transverse models (by J.B. Rosenzweig and L. Serafini [3]), which we use to carry out tracking of fully analytical 6D RF cavity.

Bogacz, A.↗
DOE OSTI2017

Emittance growth due to multiple passes through H-minus stripping foil in Booster

Expressions for transverse emittance growth due to turn-by-turn passes through the H-minus stripping foil in Booster are developed here from simple principles of statistics and simple assumptions about the initial distribution of particles incident on the foil. These are meant to complement work already presented by Zeno [1, 2, 3] and Brown [4]. The expressions show that while the average emittance hEi of the distribution simply increases linearly with turn number, the emittance E based on the mean square particle position does so with an additional oscillatory term that depends on the machine tune. It is shown that this term can be ignored as long as the turn number is su ciently large and the tune is su ciently far from integer and half-integer values. Under these conditions the relation between hEi and E is simply hEi = 2 E. This relation is shown to hold for a Gaussian distribution that is matched to the machine lattice. Two symmetry conditions which help characterize the particle distribution are identi ed. These provide justi cation for calling E an emittance. It is shown that if the conditions are satis ed by the initial distribution, they will not be satis ed after a single traversal of the foil and one turn around the machine. However, on subsequent turns the distribution can (and does) return to satisfying the conditions. Moreover, for su ciently large turn number, the symmetry conditions are approximately satis ed. As already noted in [4], the emittance growth per turn is proportional to the lattice beta at the foil and the mean square angular kick received by protons passing through the foil. We take the former to be 5 m. The latter is obtained from simulations performed with the code TRIM [5]. Having these numbers in hand, actual numbers for emittance growth are presented. The reader may wish to start with Section 11 and refer to previous sections as needed or desired.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

Uncollided Flux Techniques for Discrete-Ordinate Radiation Transport Solutions in Rattlesnake

One of the only real-time-resolved measurement tools used at the Transient Test Reactor (TREAT) is the fast-neutron hodoscope. The hodoscope was used for monitoring and measuring fuel motion during a transient pulse. The hodoscope is a line of sight detection and imaging system that provides both temporal and spatial resolution of fuel motion during transients, and in-place measurement of fuel distribution during and after transient experiments. However, the hodoscope relies on fast neutron streaming out of the reactor core, which provides a challenge to transient modeling and simulation. However, use of a first collision source approach can be used to overcome this shortcoming. Hence, the TREAT modeling and simulation team has initiated research to implement such capabilities in the neutron transport code Rattlesnake. This report reviews uncollided flux techniques (first and last collision methods) to be implemented in the Rattlesnake SN code in order to mitigate ray effects in modeling the TREAT reactor+hodoscope system. Angular discretization techniques (SN and PN) for the transport equation are notoriously poor at capturing effectively streaming effects.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

Solutions for Digital Video Transmission Technology Final Report CRADA No. TC02068.0

This Project aimed at development of software for seismic data processing based on the Geotool code developed by the American company Multimax., Inc. The Geotool code was written in early 90-es for the UNIX platform. Under Project# 2821, functions of the old Geotool code were transferred into a commercial version for the Microsoft XP and Vista platform with addition of new capabilities on visualization and data processing. The developed new version of the Geotool+ was implemented using the up-to-date tool Microsoft Visual Studio 2005 and uses capabilities of the .NET platform. C++ was selected as the main programming language for the Geotool+. The two-year Project was extended by six months and funding levels increased from 600,000 to $670,000. All tasks were successfully completed and all deliverables were met for the project even though both the industrial partner and LLNL principal investigator left the project before its final report.

58 GEOSCIENCES↗
DOE OSTI2017

Blast-Wave Characteristics Near Site 300

We have developed a procedure for calculating the maximum high-explosive weight limit for use at Site 300 based on the analysis of the blast-wave propagation behavior in the atmosphere. Both analytical and experimental efforts have been involved in the present work, including a literature search, evaluation of other data, measurements of local weather conditions, and implementation of relevant computational programs. Major results of the present effort are • Comparison of the LLNL data with other data reveals discrepancies, suggesting that local effects, such as weather conditions in the downrange regions, may play a role in affecting the wave-propagation behavior. Our measurements of the local weather conditions indeed show that they differ from those at Site 300. • Analyses of other, newer models and data have resulted in the implementation of relevant computer codes, such as the BLASTO code, to be used at Site 300. • A new procedure for predicting the weight limit at Site 300 has been recommended. This new procedure consists of - Site 300 and local valley weather measurements. - The LAP code. - The BLASTO code. The LAP code is a modified SIPS code and computes the acoustic ray trajectories, including the focus ("caustic") locations, under varying local weather conditions. The BLASTO code calculates the peak overpressure vs distance relationship for a given charge weight and weather condition. Both the LAP code and the BLASTO code have been implemented and are operational at Site 300. Future plans include conducting selective tests to verify the validity of the predictive procedure recommended for Site 300.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2020

Power Generation Cycle with RELAP-7

Balance of plant of a High-Temperature gas-cooled Reactor – Pebble bed Module (HTR-PM) is modeled using RELAP-7. The model includes the primary helium loop where the heat produced by the core is transferred to a helical-coil steam generator and the secondary loop where super-heated steam is fed to a turbine to extract power. The steam is then condensed to subcooled water and pumped back into the steam generator. Results demonstrate that RELAP-7 has the capability to model different regimes encountered in two-phase flow with wall boiling, superheated steam, subcooled liquid and condensation. RELAP-7 also has the capability of modeling different fluids with their own specific models in a very flexible way, without any code change. This also demonstrates the capability of modeling the transfer of fission power into electrical power.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

An open-access CMIP5 pattern library for temperature and precipitation: Description and methodology

Pattern scaling is used to efficiently emulate general circulation models and explore uncertainty in climate projections under multiple forcing scenarios. Pattern scaling methods assume that local climate changes scale with a global mean temperature increase, allowing for spatial patterns to be generated for multiple models for any future emission scenario. For uncertainty quantification and probabilistic statistical analysis, a library of patterns with descriptive statistics for each file would be beneficial, but such a library does not presently exist. Of the possible techniques used to generate patterns, the two most prominent are the delta and least squared regression methods. We explore the differences and statistical significance between patterns generated by each method and assess performance of the generated patterns across methods and scenarios. Differences in patterns across seasons between methods and epochs were largest in high latitudes (60-90°N/S). Bias and mean errors between modeled and pattern predicted output from the linear regression method were smaller than patterns generated by the delta method. Across scenarios, differences in the linear regression method patterns were more statistically significant, especially at high latitudes. We found that pattern generation methodologies were able to approximate the forced signal of change to within ≤ 0.5°C, but choice of pattern generation methodology for pattern scaling purposes should be informed by user goals and criteria. As a result, this paper describes our library of least squared regression patterns from all CMIP5 models for temperature and precipitation on an annual and sub-annual basis, along with the code used to generate these patterns.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

WHONDRS-GUI: a web application for global survey of surface water metabolites

Background The Worldwide Hydrobiogeochemistry Observation Network for Dynamic River Systems (WHONDRS) is a consortium that aims to understand complex hydrologic, biogeochemical, and microbial connections within river corridors experiencing perturbations such as dam operations, floods, and droughts. For one ongoing WHONDRS sampling campaign, surface water metabolite and microbiome samples are collected through a global survey to generate knowledge across diverse river corridors. Metabolomics analysis and a suite of geochemical analyses have been performed for collected samples through the Environmental Molecular Sciences Laboratory (EMSL). The obtained knowledge and data package inform mechanistic and data-driven models to enhance predictions of outcomes of hydrologic perturbations and watershed function, one of the most critical components in model-data integration. To support efforts of the multi-domain integration and make the ever-growing data package more accessible for researchers across the world, a Shiny/R Graphical User Interface (GUI) called WHONDRS-GUI was created. Results The web application can be run on any modern web browser without any programming or operational system requirements, thus providing an open, well-structured, discoverable dataset for WHONDRS. Together with a context-aware dynamic user interface, the WHONDRS-GUI has functionality for searching, compiling, integrating, visualizing and exporting different data types that can easily be used by the community. The web application and data package are available at https://data.ess-dive.lbl.gov/view/doi:10.15485/1484811 , which enables users to simultaneously obtain access to the data and code and to subsequently run the web app locally. The WHONDRS-GUI is also available for online use at Shiny Server ( https://xmlin.shinyapps.io/whondrs/ ).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

November Mega-AI Newsletter

Mega AI, an internal investment at Pacific Northwest National Laboratory, aims to develop next-generation artificial intelligence (AI) capabilities unique to the Department of Energy national lab complex to address research gaps in large-scale multimodal representation learning, multitask inferences, and the need for increased generalizability, rapid adaptivity, and usability of AI technologies. In this newsletter, we highlight recent developments in the research community on next-gen AI technologies focusing on massive-scale model development, deployment and evaluation, data and code availability, model interactions, and new features and capabilities that are relevant to Mega AI’s goals and science and security applications.

Volkova, Svitlana↗