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All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Using FENOSOL{sup TM} Phenolic Foam as a Shock Absorber for Type B Packaging - 17256

Type B and fissile material transportation packages are designed to withstand deformation from dynamic forces experienced during impacts in hypothetical accident conditions. A critical aspect is to ensure the containment system is not breached. The package design normally includes impact limiters made up of a shell filled with energy-absorbing material. Various types of materials are used as energy absorbers, including wood, foam, and honeycomb structures. Synthetic foam is an ideal material for impact limiters; it has isotropic material properties, it acts as a heat insulator during fire conditions, and it maintains structural integrity at high temperatures. In addition, the density of the foam may be controlled during the manufacturing process, allowing the cask designer flexibility to select the right density for each application. The foam properties can be used as inputs for numerical simulations of dynamic impacts. These simulations are a key component of the safety analysis report for Type B transportation casks. Robatel has recently invested in equipment to produce FENOSOL{sup TM} phenolic foam in our factory for use in our cask designs. This acquisition was made jointly between Robatel and the CEA, with Robatel ensuring the industrialization of the product. In the past decade, this foam was successfully integrated into more than 10 European cask designs, and there has been extensive in-laboratory characterization of its properties. FENOSOL{sup TM} has already been accepted by the French Nuclear Safety Authority (ASN) as a shock absorbing material for use in cask designs. Since the acquisition of the phenolic foam production process by Robatel, a new research and development program has been launched to provide more accurate information to our clients, extend the range of application of this foam, and to improve its properties. Robatel has built an extensive database of material characteristics through the use of a universal mechanical tester, a scanning electron microscope, and a nuclear magnetic resonance spectrometer. In addition, Robatel has successfully implemented FENOSOL{sup TM} in two recent cask designs. This included scale model drop testing of a 9 meter drop in three orientations, and a pin puncture drop test. Robatel is in the process of producing FENOSOL{sup TM} samples for testing according to ASTM standards. Various densities will be included in the study. The testing will include duro-meter hardness, specific heat, thermal conductivity, compressive strength and modulus, and tensile strength. Once the testing is complete, Robatel will compile the data in the form of product specification sheets for each density. These information sheets and test reports will be used to validate FENOSOL{sup TM} for use in future impact limiters for the North American Type B cask market. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Leveraging High-resolution Molecular Composition of Soil Organic Matter to Enhance Carbon Cycling Modeling

Soils store more carbon than the atmosphere and vegetation combined, yet Earth system models still struggle to predict how this vast reservoir will respond to environmental change. A central limitation is that most soil biogeochemical models represent organic matter using bulk conceptual pools or chemically homogeneous fractions, preventing direct use of rapidly expanding molecular-scale datasets. Here we develop and test a new soil decomposition framework that explicitly integrates high-resolution information on organic matter composition. First, we construct a molecularly informed litter decomposition module in which plant inputs are partitioned into five functional compound classes—carbohydrates, proteins, lignin-like aromatics, lipids, and carbonyls—using a molecular mixing model calibrated to solid-state 13 C Nuclear Magnetic Resonance (NMR) spectra. Class-specific kinetics, lignin-dependent physical protection, and substrate-driven microbial carbon use efficiency allow the module to capture metabolic tradeoffs associated with enzyme production and nutrient limitation. We then embed this litter module within a microbially explicit whole-soil model that tracks the transformation of these compound classes through particulate organic matter, dissolved organic matter, mineral-associated organic matter, and microbial biomass. High-resolution Fourier Transform Ion Cyclotron Resonance mass spectrometry (FTICR-MS) data are used to link internal pools to measurable soil organic matter fractions and to constrain key process parameters. Applications at soil-core and ecosystem scales demonstrate that the new model reproduces observed soil respiration dynamics while providing mechanistic attribution of CO 2 fluxes to specific chemical classes and pools. Compared to existing frameworks such as the Community Land Model soil biogeochemistry module and the Millennial model, our approach maintains competitive predictive skill while substantially improving interpretability and opportunities for data–model integration. This work illustrates a viable pathway for leveraging molecular-scale observations to reduce structural uncertainty in soil carbon–climate feedback projections.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Support for Next-Generation Ecosystem Experiments (NGEE Arctic) Field Campaign Report

An important challenge for Earth System Models (ESMs) is to represent land surface and subsurface processes and their complex interactions in a warming climate. This is especially important for arctic ecosystems where permafrost extent, topography, hydrology, vegetation, disturbance, and biogeochemistry are inextricably linked. The implications of such linkages include permafrost thaw and deepening of the active layer, microbial decomposition of vulnerable soil organic matter, altered productivity and migration of tall woody shrubs, and watershed-scale changes in surface and groundwater transport and storage. Although ESMs describe some of these interactions for high-latitude ecosystems, their representation requires extensive confrontation with field and laboratory observations to test and improve models, and to use those models to inspire new observations and experiments. The Next-Generation Ecosystem Experiments (NGEE Arctic) is a 10-year project (2012 to 2022) to improve our predictive understanding of carbon-rich arctic system processes and feedbacks to climate. This is achieved through experiments, observations, and synthesis of existing data sets that strategically inform model process representation and parameterization, and that enhance the knowledge base required for model initialization, calibration, and evaluation. One question of special interest to the NGEE Arctic project addresses how above- and below-ground plant functional traits might change across environmental gradients, and what are the consequences for arctic ecosystem C, water, and nutrient fluxes? Arctic plant traits, and their variation in response to changing environmental conditions, will play a key role in the response of tundra ecosystems to warming, permafrost thaw, and the wetter or drier conditions expected in the future. The appropriate representation of these functional traits in models is necessary to accurately represent ecosystem C, water, and nutrient cycling in tundra ecosystems, now and in the future. We characterized the variation in above- and below-ground plant traits in response to varying edaphic and environmental conditions in Utqiaġvik (formerly Barrow), Alaska. These new data, combined with remote-sensing and synthesis activities across the Arctic and the globe, have been used to inform model structure and parameterization of key processes such as photosynthesis, nutrient dynamics, and trait variation across the landscape.

North Slope of Alaska, arctic processes (meteorolo↗
DOE OSTI2015

Resolve survey photometry and volume-limited calibration of the photometric gas fractions technique

We present custom-processed ultraviolet, optical, and near-infrared photometry for the REsolved Spectroscopy of a Local VolumE (RESOLVE) survey, a volume-limited census of stellar, gas, and dynamical mass within two subvolumes of the nearby universe (RESOLVE-A and RESOLVE-B). RESOLVE is complete down to baryonic mass ∼10{sup 9.1−9.3} M{sub ⊙}, probing the upper end of the dwarf galaxy regime. In contrast to standard pipeline photometry (e.g., SDSS), our photometry uses optimal background subtraction, avoids suppressing color gradients, and employs multiple flux extrapolation routines to estimate systematic errors. With these improvements, we measure brighter magnitudes, larger radii, bluer colors, and a real increase in scatter around the red sequence. Combining stellar mass estimates based on our optimized photometry with the nearly complete H i mass census for RESOLVE-A, we create new z = 0 volume-limited calibrations of the photometric gas fractions (PGF) technique, which predicts gas-to-stellar mass ratios (G/S) from galaxy colors and optional additional parameters. We analyze G/S-color residuals versus potential third parameters, finding that axial ratio is the best independent and physically meaningful third parameter. We define a “modified color” from planar fits to G/S as a function of both color and axial ratio. In the complete galaxy population, upper limits on G/S bias linear and planar fits. We therefore model the entire PGF probability density field, enabling iterative statistical modeling of upper limits and prediction of full G/S probability distributions for individual galaxies. These distributions have two-component structure in the red color regime. Finally, we use the RESOLVE-B 21 cm census to test several PGF calibrations, finding that most systematically under- or overestimate gas masses, but the full probability density method performs well.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Reactive transport modeling and characterization of concrete materials with fly ash replacement under carbonation attack - 15477

There currently lacks sufficient knowledge to accurately characterize structural, hydraulic, and chemical performance of cementitious materials that are required to contain and shield nuclear waste for thousands of years. There are a number of degradation methods that can affect the integrity of these materials over this time frame including carbonation which lowers the alkalinity of the material and can induce cracking in materials with steel reinforcement. The rate and extent of carbonation in these materials is impacted by the addition of fly ash and its composition which can vary depending on the fly ash source. To characterize the carbonation reaction, the changes in the microstructure and elemental distribution as a function of extent of carbonation and fly ash type were evaluated using scanning electron microscopy (SEM) coupled with energy dispersive x-ray spectroscopy (EDS). Micro-concretes were prepared with no fly ash (control case) and with fly ash of various calcium compositions. The progression of the carbonation front was observed in the backscattered electron images by the formation of calcium carbonate and depth was confirmed with a phenolphthalein pH indicator test. The migration and deposition of chemical species were observed in carbonated regions from EDS data and were explained based on the changes in material alkalinity and solubility determined from EPA Method 1313 (Liquid-solid partitioning (LSP) as a function of eluate pH). The changes in mass transport properties from carbonation were observed using EPA Method 1315 (Mass transfer rates in monolithic and compacted granular materials using semi-dynamic tank leaching procedures). The carbonation reaction in each material was simulated using LeachXS/ORCHESTRA, a reactive transport modeling tool, which provided further evidence of localized deposition and migration of chemical species due to changes in speciation and solubility. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

Dynamic Shear Deformation of a Precipitation Hardened Al 0.7 CoCrFeNi Eutectic High-Entropy Alloy Using Hat-Shaped Specimen Geometry

Lamellar eutectic structure in Al 0.7 CoCrFeNi high-entropy alloy (HEA) is emerging as a promising candidate for structural applications because of its high strength-ductility combination. The alloy consists of a fine-scale lamellar fcc + B2 microstructure with high flow stresses > 1300 MPa under quasi-static tensile deformation and >10% ductility. The response to shear loading was not investigated so far. This is the first report on the shear deformation of a eutectic structured HEA and effect of precipitation on shear deformation. A split-Hopkinson pressure bar (SHPB) was used to compress the hat-shaped specimens to study the local dynamic shear response of the alloy. The change in the width of shear bands with respect to precipitation and deformation rates was studied. The precipitation of L1 2 phase did not delay the formation of adiabatic shear bands (ASB) or affect the ASB width significantly, however, the deformed region around ASB, consisting of high density of twins in fcc phase, was reduced from 80 μm to 20 μm in the stronger precipitation strengthened condition. We observe dynamic recrystallization of grains within ASBs and local mechanical response of individual eutectic lamellae before and after shear deformation and within the shear bands was examined using nano-indentation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Nucleon Structure Studies at Jefferson Lab and the Electron Ion Collider

The research programs of Thomas Jefferson Laboratory (JLab) and the future Electron- Ion Collider (EIC) focus on one of the main goals of strong interaction studies : understanding the structure of nucleons in terms of the quarks and gluons composing them. Their structure is encoded in functions such as Generalized Parton Distributions (GPDs), which describe how quarks and gluons’ transverse position and longitudinal momentum are distributed inside nucleons. GPDs allow to obtain three-dimensional pictures of nucleons and to understand some of their fundamental properties, such as their internal pressure or the emergence of their spin from the dynamics of the partons composing them. At JLab and the EIC, electron beams are used to probe nucleons. Measurement of reactions such as Deeply Virtual Compton Scattering (DVCS) allows access to GPDs. The first longitudinally polarized-target experiment of the CLAS12 program at Jlab took place in 2022-2023. Combining polarized electron beams and nucleon targets, this experiment offers unique access to observables that allow the measurement of different types of GPDs. In particular, the DVCS beam- and target-spin asymmetries for protons and neutrons in deuterium will be measured for the first time. They give access to kinds of GPDs that are still poorly known, and the comparison between proton and neutron data will allow the extraction of the flavor dependence of the structure of nucleons. Specific analysis methods have been implemented to work with a polarized nuclear target and are presented in this thesis. These methods allow to obtain preliminary results for the asymmetries, waiting for the complete statistics to be available. In the long term, the experimental program for the EIC has been established with a strong emphasis on the measurement of the structure of nucleons at high energy. Measurements of reactions such as DVCS impose strict requirements on the electromagnetic calorimeter that will allow to measure the energy of the scattered electrons and photons. This calorimeter, which is under development, will be based on scintillating crystals read by Silicon Photomultipliers (SiPMs). A new type of glass-based scintillating material was tested, evaluating the possibilities to meet the technical requirements concerning their light yield and resistance to radiation damage in particular. Several models of SiPMs have been characterized, demonstrating they can operate over the vast energy range necessary to address the physics case at the EIC and providing guidelines for developing their readout electronics.

Pilleux, Noemie↗
DOE OSTI2024

Nuclear Fuel and Pu Redox Studies from The Glenn T. Seaborg Institute at Idaho National Laboratory

The Glenn T. Seaborg Institute at Idaho National Laboratory (INL-GTSI) focuses on advancing fundamental research in the actinide sciences by providing unique opportunities to early career scientists and engineers to gain experience studying the actinide elements and their associated systems. The INL-GTSI is built from three focus areas that are based on the expertise and supporting infrastructure at INL and include solid state chemistry and physics, solution phase chemistry and physics, and forensic and isotope science. INL is the lead Laboratory for nuclear energy research and development in the U. S. and the research on nuclear fuels performed under the INL-GTSI gives good examples of solid state studies. Uranium-Molybdenum (U-Mo) alloys are leading fuel candidates for conversion of high performance research and test reactors to low-enriched fuels. During irradiation, generated fission gas accumulates into bubbles and self-organizes into a gas bubble superlattice (GBS) that effectively stores fission gases and inhibits fuel swelling. A study on the early self- organizing behavior of the GBS shows that not only grain boundaries but the interfaces between the U-Mo matrix and uranium carbide (UC) impurities are important to GBS formation.[1] In solution, understanding the complex redox behavior of plutonium in aqueous environments is critical for establishing optimized nuclear waste reprocessing solvent systems and storage tank environments. INL-GTSI researchers have produced an experimentally validated multi-scale model of the gamma radiation induced behavior of plutonium ions in concentrated aqueous HNO3 solutions.[2] Here, gamma radiation effected only minimal steady state changes in the redox distribution of the plutonium oxidation states. The redox cycling between Pu(IV) and Pu(III) is demonstrated to be mediated by the •OH/NO3• radical oxidation of Pu(III) and the H2O2/HNO3 driven reduction of Pu(IV). The INL-GTSI offers young researchers the unique chance to work directly with actinide bearing materials in a U. S. National Laboratory environment. Further topical areas of interest to the INL-GTSI include, but are not limited to, fundamental actinide properties, structure/property (electronic, magnetic, thermal) relations, actinide quantum criticality, f- electron interactions, electron correlations, computational studies, new phases, defect effects, interface interactions, isotope production and separation, forensic analytical chemistry, structure and dynamic properties of actinides in non-aqueous media, separations chemistry and kinetics for advanced nuclear fuel cycles, radiation effects, and innovative and advanced ligand design for complexation of the actinides.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

Automated Model Updating Effect on the Linear and Nonlinear Dynamic Responses of Historical Masonry Structures

Finite element models supply the simulation of the problems to obtain the structural behaviors under different loading conditions. The updating processes based on changing the uncertain parameters such as material properties, boundary conditions, meshing size etc. are made to create actual finite element models in order to represent the real conditions of the problems. This procedure can be made using two methods, namely manual model updating and global/local automatic model updating. The global/local automatic model updating procedures are very popular owing to the applicability to all kind of engineering structures, minimizing the differences nearly to zero, availability of damage localization and structural health monitoring. In this paper a historical masonry armory building selected as an application and its finite element analyses, experimental measurements and automated model updating processes are carried out. The finite element model of the structures was developed with ANSYS software and first three natural frequencies are attained. The experimental dynamic characteristics such as natural frequencies, damping ratios and mode shapes are obtained using ambient vibration method. The differences between experimental and numerical frequencies are minimized up to the range of 0–1%, by using local updating procedure. The linear and nonlinear seismic analyses of the building are conducted on initial and updated models. At the end of the analyses, maximum displacements, principal stresses and strains are given with detail. In addition, crack distributions diagrams are attained to validate the stresses accumulation points. It can be seen that there is an increasing trend in the displacement, stress and strain values after finite element model updating both linear and nonlinear analysis. In addition, linear and nonlinear analysis results are compared with each other to evaluate the nonlinear analysis effect. It is concluded that the displacement and strain values are increased after nonlinear analysis. But, there is not any agreement in stress values.

42 ENGINEERING↗
DOE OSTI2024

Timelike Compton Scattering from a longitudinally polarised target with CLAS12 at Jefferson Lab

Explorations into the internal dynamics of hadrons are constantly evolving, and the requirement for experimental results to verify theoretical models of hadron structure is paramount. A key area in this field is the study of Generalised Parton Distributions (GPDs), which are functions used to model the momenta of quarks and gluons within hadrons, and the methods to access GPDs experimentally. One such scattering process that allows access to these is Timelike Compton Scattering. TCS complements existing Deeply Virtual Compton Scattering experiments and allows investigation into the universality of GPDs through access to the real and imaginary parts of the parton helicity independent GPD Hq via beam spin asymmetries (BSA), and it provides novel access to the real and imaginary parts of the parton helicity dependent GPD ˜Hq through target polarisation asymmetries (TSA). This thesis work presents a comparative study with the first published BSA for TCS at the Thomas Jefferson National Accelerator Facility (JLab), alongside a first time extraction of a Target Spin Asymmetry with the Summer 2022 data taking run. JLab hosts the Continuous Electron Beam Accelerator Facility (CEBAF) which provides a 12 GeV electron beam to four experimental halls. Hall-B contains the CEBAF Large Acceptance Spectrometer, which took data across three run periods on a longitudinally polarised NH3 and ND3 fixed target from 2022-2023, to extract measurements of electron-proton scattering, from which a TCS signal could be extracted. The thesis discusses work done to understand and eliminate contributions from the non-/low-polarised nuclear background, testing pre-established cuts to eliminate pion background from a dilepton (e+e-) final state and modifying them as needed for the new experimental run, and attempts to hone in on a clean TCS signal from which to extract the two asymmetry observables. A comparison with existing BSA results was performed; however, the statistical errors are too large to draw a significant conclusion as to whether there is agreement across each bin. More data is needed for a multidimensionally binned extraction. A proof of principle was achieved in the TSA measurements, with two out of four kinematic bins showing preliminary agreement in shape with theoretical values. Again, the errors are significant due to the contributions from the nuclear background. To support these conclusions, a further study was done, which takes into account an estimate of the asymmetries with the full available dataset (this thesis is based only on data taken in the summer set; at the time of writing processing was still being conducted for the final two datasets), as well as an estimate including additional future experiment days that were awarded in July 2024. Additional work was done on a secondary project exploring the feasibility of measuring TCS at the upcoming Electron Ion Collider, supporting the design proposal for the detector for the first interaction region and giving a positive outlook for the future of these types of measurements beyond JLab.

Gates, Kayleigh [Univ. of Glasgow, Scotland (Unite↗
DOE OSTI2022

Photometric Signature of Ultraharmonic Resonances in Barred Galaxies

Bars may induce morphological features, such as rings, through their resonances. Previous studies suggested that the presence of "dark gaps," or regions of a galaxy where the difference between the surface brightness along the bar major axis and that along the bar minor axis is maximal, can be attributed to the location of bar corotation. Here, using GALAKOS, a high-resolution N-body simulation of a barred galaxy, we test this photometric method's ability to identify the bar corotation resonance. Contrary to previous work, our results indicate that "dark gaps" are a clear sign of the location of the 4:1 ultraharmonic resonance instead of bar corotation. Measurements of the bar corotation can indirectly be inferred using kinematic information, e.g., by measuring the shape of the rotation curve. We demonstrate our concept on a sample of 578 face-on barred galaxies with both imaging and integral field observations and find that the sample likely consists primarily of fast bars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Diffuse scattering from dynamically compressed single-crystal zirconium following the pressure-induced α → ω phase transition

The prototypical α → ω phase transition in zirconium is an ideal test bed for our understanding of polymorphism under extreme loading conditions. After half a century of study, a consensus had emerged that the transition is realized via one of two distinct displacive mechanisms, depending on the nature of the compression path. However, recent dynamic-compression experiments equipped with diffraction diagnostics performed in the past few years have revealed new transition mechanisms, demonstrating that our understanding of the underlying atomistic dynamics and transition kinetics is in fact far from complete. We present classical molecular dynamics simulations of the α → ω phase transition in single-crystal zirconium shock compressed along the [0001] axis using a machine-learning-class potential. The transition is predicted to proceed primarily via a modified version of the two-stage Usikov-Zilberstein mechanism, whereby the high-pressure ω phase heterogeneously nucleates at boundaries between grains of an intermediate β phase. We further observe the fomentation of atomistic disorder at the junctions between β grains, leading to the formation of highly defective interstitial material between the ω grains. We directly compare synthetic x-ray diffraction patterns generated from our simulations with those obtained using femtosecond diffraction in recent dynamic-compression experiments, and show that the simulations produce the same unique, anisotropic diffuse scattering signal unlike any previously seen from an elemental metal. Our simulations suggest that the diffuse signal arises from a combination of thermal diffuse scattering, nanoparticlelike scattering from residual kinetically stabilized α and β grains, and scattering from interstitial defective structures. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2021

Testing $f(R)$ gravity with scale dependent cosmic void velocity profiles

Here, we study the impact of cosmological scale modifications to general relativity on the dynamics of halos within voids by comparing N-body simulations incorporating Hu-Sawicki f(R) gravity, with |f R0 | = 10 -6 and 10 -5 , to those of Λ CDM. By examining the radial velocity statistics within voids classified based on their size and density-profile, as “rising” (R-type) or “shell” (S-type), we find that halo motions in small R-type voids, with effective radius <15 Mpc/h, reveal distinctive differences between f(R) and Λ CDM cosmologies. To understand this observed effect, we study the linear and nonlinear fifth forces, and develop an iterative algorithm to accurately solve the nonlinear fifth force equation. We use this to characterize the Chameleon screening mechanism in voids and contrast the behavior with that observed in gravitationally collapsed objects. The force analysis underscores how smaller R-type voids exhibit the highest ratios of fifth force to Newtonian force, which source distinguishable differences in the velocity profiles and thereby provide rich environments in which to constrain gravity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Validating Molecular Dynamics Simulations against Experimental Observables in Light of Underlying Conformational Ensembles

Far from the static, idealized conformations deposited into structural databases, proteins are highly dynamic molecules that undergo conformational changes on temporal and spatial scales that may span several orders of magnitude. These conformational changes, often intimately connected to the functional roles that proteins play, may be obscured by traditional biophysical techniques. Over the past 40 years, molecular dynamics (MD) simulations have complemented these techniques by providing the “hidden” atomistic details that underlie protein dynamics. However, there are limitations of the degree to which molecular simulations accurately and quantitatively describe protein motions. Here we show that although four molecular dynamics simulation packages (AMBER, GROMACS, NAMD, and il mm) reproduced a variety of experimental observables for two different proteins (engrailed homeodomain and RNase H) equally well overall at room temperature, there were subtle differences in the underlying conformational distributions and the extent of conformational sampling obtained. This leads to ambiguity about which results are correct, as experiment cannot always provide the necessary detailed information to distinguish between the underlying conformational ensembles. Furthermore, the results with different packages diverged more when considering larger amplitude motion, for example, the thermal unfolding process and conformational states sampled, with some packages failing to allow the protein to unfold at high temperature or providing results at odds with experiment. While most differences between MD simulations performed with different packages are attributed to the force fields themselves, there are many other factors that influence the outcome, including the water model, algorithms that constrain motion, how atomic interactions are handled, and the simulation ensemble employed. Here four different MD packages were tested each using best practices as established by the developers, utilizing three different protein force fields and three different water models. Differences between the simulated protein behavior using two different packages but the same force field, as well as two different packages with different force fields but the same water models and approaches to restraining motion, show how other factors can influence the behavior, and it is incorrect to place all the blame for deviations and errors on force fields or to expect improvements in force fields alone to solve such problems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

matsim-agents v1.0

matsim-agents is a multi-agent AI framework for atomistic materials simulation and discovery. It orchestrates large language models (LLMs), machine-learned interatomic potentials (MLIPs), and DFT codes into a single agentic loop running on laptops and DOE leadership-class supercomputers. MULTI-AGENT ORCHESTRATION A LangGraph state machine with three nodes: a Planner that converts a natural-language research objective into structured tasks; an Executor that dispatches atomistic tools and loops until the queue is empty; and an Analyst that summarizes results into a human-readable report. State is checkpointed after every step and human-in-the-loop gates can be inserted at any edge. HYPOTHESIS-DRIVEN DISCOVERY CHAT An interactive REPL (matsim-agents chat) that couples LLM dialogue with atomistic simulation. Chemical formulas are automatically detected in conversation turns and trigger a full crystal-phase exploration: structure generation → relaxation → stability scoring → result injection back into the conversation, creating a closed hypothesis-refinement loop. CRYSTAL PHASE ENUMERATION Given a composition, the phase explorer enumerates prototypes by stoichiometry: elemental (fcc/bcc/hcp/sc/diamond), binary 1:1 (rocksalt/CsCl/zincblende/ wurtzite/fluorite/rutile), ternary 1:1:3 (cubic perovskite), ternary 1:2:4 (perovskite + spinel), quaternary 1:1:2:6 (Fm-3m double perovskite). 2-D prototypes (graphene, h-BN, MoS2 2H/1T) and multilayer stacking are also supported via --include-2d and --num-layers. SUPERCELL GENERATION AND SITE DECORATION Auto-tiling to a minimum atom count (--min-atoms), explicit NxNxN tiling (--supercell), symmetry-distinct site decorations (--n-orderings), and isotropic lattice-scale sweeps (--lattice-scales) for volume bracketing. MLFF RELAXATION AND STABILITY SCORING HydraGNN (multi-headed GNN) drives structure relaxation via ASE with FIRE, BFGS, or BFGSLineSearch. Stability output: delta-E/atom ranking across phases and a max-residual-force dynamical-stability proxy. Other MLIPs (MACE, NequIP, Orb) can be plugged in through the same interface. DFT BACKENDS Quantum ESPRESSO pw.x and VASP 6.6 are first-class labellers. Both have validated GPU builds and SLURM/PBS launchers for three DOE platforms: Frontier (AMD MI250X, ROCm), Aurora (Intel PVC, oneAPI), Perlmutter (NVIDIA A100, CUDA). QE produces ~100 binaries (pw.x, ph.x, epw.x, ...). VASP supports scf, relax, vc-relax, and vc-relax-shape run types. ACTIVE-LEARNING LOOP matsim-agents al run CONFIG.yaml drives an iterative HydraGNN-DFT loop: MD generates candidates → ensemble/MC-dropout uncertainty selects the most informative → DFT labels them in parallel inside one allocation → dataset grows → HydraGNN retrains → repeat. DFT backend is a single YAML toggle (dft.backend: vasp | qe). LLM-generated seed structures are supported (no curated POSCAR library needed). Config uses ${VAR}, ${VAR:-default}, ${VAR:?msg} shell-style substitution for cross-user/cross-site portability. LLM BACKENDS Ollama (local, default), vLLM (HPC multi-GPU serving), OpenAI, Anthropic, HuggingFace Transformers+Accelerate. Selected at runtime via flag or env var with no code changes. HPC PORTABILITY Same Python entry points run on Frontier (ROCm 7.2), Aurora (oneAPI), and Perlmutter (CUDA 12). DFT and ML stacks are never co-loaded in the same shell; they couple through the scheduler and filesystem. Advanced multi-node launchers (serve, discovery-chat, single-relaxation, active-learning, QE warm-start) are provided for all three platforms. CODABENCH COMPETITION BUNDLE A self-contained benchmark: 159 atomistic test structures across 11 material classes, 5 tasks (formation energy, forces, ML relaxation, AI-DFT relaxation, phase stability ranking), public/private leaderboard split (30/70), and four ready-to-run baselines: MACE-MP-0, HydraGNN, UMA, AllScAIP.

Lupo Pasini, Massimiliano [Oak Ridge National Labo↗
DOE OSTI2018

A comparison of methods used to unveil the genetic and metabolic pool in the built environment

BACKGROUND:A majority of indoor residential microbes originate from humans, pets, and outdoor air and are not adapted to the built environment (BE). Consequently, a large portion of the microbes identified by DNA-based methods are either dead or metabolically inactive. Although many exceptions have been noted, the ribosomal RNA fraction of the sample is more likely to represent either viable or metabolically active cells. We examined methodological variations in sample processing using a defined, mock BE microbial community to better understand the scope of technique-based vs. biological-based differences in both ribosomal transcript (rRNA) and gene (DNA) sequence community analysis. Based on in vitro tests, a protocol was adopted for the analysis of the genetic and metabolic pool (DNA vs. rRNA) of air and surface microbiomes within a residential setting. RESULTS:We observed differences in DNA/RNA co-extraction efficiency for individual microbes, but overall, a greater recovery of rRNA using FastPrep (> 50%). Samples stored with various preservation methods at - 80°C experienced a rapid decline in nucleic acid recovery starting within the first week, although post-extraction rRNA had no significant degradation when treated with RNAStable. We recommend that co-extraction samples be processed as quickly as possible after collection. The in vivo analysis revealed significant differences in the two components (genetic and metabolic pool) in terms of taxonomy, community structure, and microbial association networks. Rare taxa present in the genetic pool showed higher metabolic potential (RNA:DNA ratio), whereas commonly detected taxa of outdoor origins based on DNA sequencing, especially taxa of the Sphingomonadales order, were present in lower relative abundances in the viable community. CONCLUSIONS:Although methodological variations in sample preparations are high, large differences between the DNA and RNA fractions of the total microbial community demonstrate that direct examination of rRNA isolated from a residential BE microbiome has the potential to identify the more likely viable or active portion of the microbial community. In an environment that has primarily dead and metabolically inactive cells, we suggest that the rRNA fraction of BE samples is capable of providing a more ecologically relevant insight into the factors that drive indoor microbial community dynamics.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Software Quality Assurance Plan ANSYS LSDYNA Version 2023R1

ANSYS Inc. develops and markets engineering simulation software and services used in the aerospace, automotive, manufacturing, electronics, biomedical, energy, defense, and many other industries. ANSYS is dedicated to engineering simulation and is the world’s leading software provider. ANSYS was founded in 1970 and is headquartered in Canonsburg, Pennsylvania. ANSYS provides an engineering analysis tool combining structural, thermal, computational fluid dynamics, acoustic and electromagnetic simulation capabilities. ANSYS LS-DYNA is the most used explicit simulation program capable of simulating the response of materials to short periods of severe loading. Its many elements, contact formulations, material models, and other controls can be used to simulate complex models with control over all the details of the problem. ANSYS LS-DYNA has a vast array of capabilities to simulate extreme deformation problems using its explicit solver. Engineers can tackle simulations involving material failure and look at how the failure progresses through a part or through a system. Models with large amounts of parts or surfaces interacting with each other are also easily handled, and the interactions and load passing between complex behaviors are modeled accurately. Using computers with higher numbers of CPU cores can drastically reduce solution times. In addition, many consulting firms and hundreds of universities use ANSYS for analysis, research, and educational purposes. ANSYS is recognized worldwide as one of the most widely used and capable programs of its type. ANSYS has successfully passed over 100 customer quality system audits against American Society of Mechanical Engineers (ASME) NQA-1 and 10 CFR Part 50, Appendix B, since the company was founded, over 60 of which have been since 1997. ANSYS has successfully passed over 100 International Organization for Standardization (ISO) 9001 assessments. ANSYS design analysis software is the first created within a quality system with ISO 9001 certification, which is the internationally accepted quality standard. Product development, testing, maintenance, and support processes also meet the US Nuclear Regulatory Commission’s (NRC’s) quality requirements, as they have for nearly four decades. ANSYS staff perform more than 60,000 software verification tests before releasing each new product. ASME NQA-1-2012 (Subpart 2.7 is specific to software) is the industry- and NRC-accepted approach (consensus standard) for meeting 10 CFR Part 50, Appendix B, requirements.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Light Water Sustainability Program: Optimizing Information Automation Using a New Method Based on System-Theoretic Process Analysis

This report describes the interim progress for research supporting the design and optimization of information automation systems for nuclear power plants. Much of the domestic nuclear fleet is currently focused on modernizing technologies and processes, including transitioning toward digitalization in the control room and elsewhere throughout the plant, along with a greater use of automation, artificial intelligence, robotics, and other emerging technologies. While there are significant opportunities to apply these technologies toward greater plant safety, efficiency, and overall cost-effectiveness, optimizing their design and avoiding potential safety and performance risks depends on ensuring that human-performance-related organizational and technical design issues are identified and addressed. This report describes modeling tools and techniques, based on sociotechnical system theory, to support these design goals and their application in the current research effort. The report is intended for senior nuclear energy stakeholders, including regulators, corporate management, and senior plant management. We have developed and employed a method to design an optimized information automation ecosystem (IAE) based on the systems-theoretic constructs underlying sociotechnical systems theory in general and the Systems-Theoretic Accident Modeling and Processes (STAMP) approach in particular. We argue that an IAE can be modeled as an interactive information control system whose behavior can be understood in terms of dynamic control and feedback relationships amongst the system’s technical and organizational components. Up to this point, we have employed a Causal Analysis based on STAMP (CAST) technique to examine a performance- and safety-related incident at an industry partner’s plant that involved the unintentional activation of an emergency diesel generator. This analysis provided insight into the behavior of the plant’s current information control structure within the context of a specific, significant event. Our ongoing analysis is focused on identifying near-term process improvements and longer-term design requirements for an optimized IAE system. The latter analyses will employ a second STAMP-derived technique, System-Theoretic Process Analysis (STPA). STPA is a useful modeling tool for generating and analyzing actual or potential information control structures. Finally, we have begun modeling plantwide organizational relationships and processes. Organizational system modeling will supplement our CAST and STPA findings and provide a basis for mapping out a plantwide information control architecture. CAST analysis findings indicate an important underlying contributor to the incident under investigation, and a significant risk to information automation system performance, was perceived schedule pressure, which exposed weaknesses in interdepartmental coordination between and within responsible plant organizations and challenged the resilience of established plant processes, until a human caused the initiating event. These findings are discussed in terms of their risk to overall system performance and their implications for information automation system resilience and brittleness. We present two preliminary information automation models. The proactive issue resolution model is a test case of an information automation concept with significant near-term potential for application and subsequent reduction in significant plant events. The IAE model is a more general representation of a broader, plantwide information automation system. From our results, we have generated a set of preliminary system-level requirements and safety constraints. These requirements will be further developed over the remainder of our project in collaboration with nuclear industry subject matter experts and specialists in the technical systems under consideration. Additionally, we will continue to pursue the system analyses initiated in the first part of our effort, with a particular emphasis on STPA as the main tool to identify weak or weakening control structures that affect the resilience of organizations and programs. Our intent is to broaden the scope of the analysis from an individual use case to a related set of use cases (e.g., maintenance tasks, compliance tasks) with similar human-system performance challenges. This will enable more generalized findings to refine the Proactive Issue Resolution and IAE models, as well as their system-level requirements and safety constraints. We will use organizational system modeling analyses to supplement STPA findings and model development. We conclude the report with a set of summary recommendations and an initial draft list of system-level requirements and safety constraints for optimized information automation systems.

99 GENERAL AND MISCELLANEOUS↗