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DOE OSTI2020

Topologically derived dislocation theory for twist and stretch moiré superlattices in bilayer graphene

In this work, we develop a continuum dislocation description of twist and stretch moiré superlattices in two-dimensional material bilayers. The continuum formulation is based on the topological constraints introduced by the periodic dislocation network associated with the moiré structure. The approach is based on solving analytically for the structural distortion and displacement fields that satisfy the topological constraints and that minimize the total energy. The total energy is described by both the strain energy of each individual distorted layer and a Peierls-Nabarro-like interfacial contribution arising from stacking disregistry. The dislocation core emerges naturally within the formalism as a result of the competition between the two contributions. The approach presented here captures the structure and energetics of twist and stretch moiré superlattices of dislocations with arbitrary direction and character, without assuming an analytical solution a priori and while accounting naturally for dislocation-dislocation image interactions. In comparisons to atomistic simulations using classical potentials, the maximum structure deviation is 6%, while the maximum line energy deviation is 0.019 eV/Å. Several applications of our model are shown, including predicting the variation of structure with twist angle and describing dislocation line tension and junction energies.

36 MATERIALS SCIENCE↗

NASA NTRS2014

On the Evaluation of Global Sea-Salt Aerosol Models at Coastal/Orographic Sites

Sea-salt aerosol global models are typically evaluated against concentration observations at coastal stations that are unaffected by local surf conditions and thus considered representative of open ocean conditions. Despite recent improvements in sea-salt source functions, studies still show significant model errors in specific regions. Using a multiscale model, we investigated the effect of high model resolution (0.1deg x 0.1deg vs. 1deg x 1.4deg) upon sea-salt patterns in four stations from the University of Miami Network: Baring Head, Chatam Island, and Invercargill in New Zealand, and Marion Island in the sub-antarctic Indian Ocean. Normalized biases improved from +63.7% to +3.3% and correlation increased from 0.52 to 0.84. The representation of sea/land interfaces, mesoscale circulations, and precipitation with the higher resolution model played a major role in the simulation of annual concentration trends. Our results recommend caution when comparing or constraining global models using surface concentration observations from coastal stations.

sea-salt aerosol↗

DOE OSTI2017

Modeling Ductile-Phase Toughened Tungsten for Plasma-Facing Materials: Progress in Damage Finite Element Analysis of the Tungsten-Copper Bend Bar Tests

The objective of this study is to investigate the deformation behavior of ductile phase toughened W-composites such as W-Cu and W-Ni-Fe by means of a multiscale finite element model that involves a microstructural dual-phase model where the constituent phases (i.e., W, Cu, Ni-Fe) are finely discretized and are described by a continuum damage model. Such a model is suitable for modeling deformation, cracking, and crack bridging for W-Cu, W-Ni-Fe, and other ductile phase toughened W-composites, or more generally, any multi-phase composite structure where two or more phases undergo cooperative deformation in a composite system. Our current work focuses on simulating the response and damage development of the W-Cu specimen subjected to three-point bending.

Nguyen, Ba Nghiep↗

DOE OSTI2020

Multiscale model predictive control of battery systems for frequency regulation markets using physics-based models

In this work, we propose a multiscale model predictive control (MPC) framework for stationary battery systems that exploits high-fidelity models to trade-off short-term economic incentives provided by energy and frequency regulation (FR) markets and long-term degradation effects. We find that the MPC framework can drastically reduce long-term degradation while properly responding to FR and energy market signals (compared to MPC formulations that use low-fidelity models). Our results also provide evidence that sophisticated battery models can be embedded within closed-loop MPC simulations by using modern nonlinear programming solvers (we provide an efficient and easy-to-use implementation in Julia). We use insights obtained with our simulations to design a low-complexity MPC formulation that matches the behavior obtained with high-fidelity models. This is done by designing a suitable terminal penalty term that implicitly captures long-term degradation. The results suggest that complex degradation behavior can be accounted for in low-complexity MPC formulations by properly designing the cost function. We believe that our proof-of-concept results can be of industrial relevance, as battery vendors are seeking to participate in fast-changing electricity markets while maintaining asset integrity.

42 ENGINEERING↗

DOE OSTI2016

Necessity of capillary modes in a minimal model of nanoscale hydrophobic solvation

Modern theories of the hydrophobic effect highlight its dependence on length scale, emphasizing the importance of interfaces in the vicinity of sizable hydrophobes. We recently showed that a faithful treatment of such nanoscale interfaces requires careful attention to the statistics of capillary waves, with significant quantitative implications for the calculation of solvation thermodynamics. Here, we show that a coarse-grained lattice model like that of Chandler [Chandler D (2005) Nature 437(7059):640-647], when informed by this understanding, can capture a broad range of hydrophobic behaviors with striking accuracy. Specifically, we calculate probability distributions for microscopic density fluctuations that agree very well with results of atomistic simulations, even many SDs from the mean and even for probe volumes in highly heterogeneous environments. This accuracy is achieved without adjustment of free parameters, because the model is fully specified by well-known properties of liquid water. As examples of its utility, we compute the free-energy profile for a solute crossing the air-water interface, as well as the thermodynamic cost of evacuating the space between extended nanoscale surfaces. These calculations suggest that a highly reduced model for aqueous solvation can enable efficient multiscale modeling of spatial organization driven by hydrophobic and interfacial forces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRSDate not supplied

Advancement of Entry System Modeling to Support Exploration of Giant Planets

This paper describes NASA’s efforts to advance entry system modeling and simulation capabilities to support future exploration of Giant planets. The Giant planets are key destinations of interest to the planetary science community for their potential to provide insight into the formation and evolution of our Solar System, as well as extrasolar planetary systems. To date, the Galileo atmospheric probe is the only purpose-built entry probe to a Giant planet. Post-flight analysis of Galileo’s performance showed that there was significant recession of the thermal protection system (TPS), well beyond what was anticipated on the flank, and this was due in part to insufficiently accurate capability for estimating the flight environment and TPS response. While Galileo ultimately survived its flight, the example serves to highlight the great challenge of designing successful missions for environments that are poorly understood or where models have not yet been validated. An important means to reduce mission risks is the incorporation of physics-based modeling with well-quantified uncertainties. The emphasis on physics-based modeling – in contrast to empirically-driven models – is motivated by the fact that it is impossible to completely replicate entry environments through ground tests and, therefore, extrapolation to the flight environment is required. Basing analysis in fundamental physics removes the bias of ground test limitations, though one must then be careful to properly characterize model inputs, simplifying assumptions, and the limits wherein the model is valid. NASA’s Entry Systems Modeling (ESM) Project is tasked with investigating such considerations for planetary science missions across the Solar System, and in recent years has begun to do so for Giant planets. The most distinctive features of the Giant planets, from an entry system perspective, are the atmospheres composed primarily of hydrogen and helium. The entry velocities of proposed missions are generally very large and can therefore be expected to result in significant convective and radiative heating generated by the vehicle’s shock layer. Yet thermochemical behavior of the hydrogen-helium system is not well understood under such conditions. The ESM project is leading efforts to develop accurate thermochemical databases based on state-of-the-art measurements in the Electric Arc Shock Tube and detailed computational chemistry. The large heat fluxes anticipated by missions has driven interest in new TPS materials, in particular woven materials, which may be enabling but have never been flown before. Consequently, multiscale models are in development to describe properties and performance of the materials from micro- to system-scale. The goal is to not only provide accurate thermal response but also to inform thermostructural reliability predictions for extreme entries. Additionally, new computational models have been developed to evaluate performance of non-destructive evaluation techniques which are vital to establishing acceptance of systems to be free of manufacturing faults like material cracking, voids, and debonding. Finally, in the area of guidance and control, aerocapture has been shown conceptually to provide a number of mission benefits, including reducing transit time and increasing payload fraction. The ESM project is building a launch-to-landing trajectory simulation capability to enable detailed studies of aerocapture maneuvers in the context of Giant planets missions. The final presentation and paper will describe each of these topics in detail, including discussion of specific gaps and the technical approach to solving them. In addition, the final paper will briefly discuss ongoing coordination between ESM project work and an ESA-funded technology development activity comprised of validation testing in the Oxford T6, IRS PWK and IST ESTHER tunnels, as well as state-to-state modeling of the shock layer to better represent non-Boltzmann energy distributions leading to non-equilibrium radiation.

Entry systems↗

DOE OSTI2022

On the frontiers of coupled extreme environments

Coupled extreme environments pose among the highest demands on materials, stressing the limits of temperature, pressure, electric and magnetic fields, atomic displacement rates, and chemical potentials that can be simultaneously sustained. Here, this issue highlights exciting new materials science methods that will enable rapid progress in what has traditionally been the most difficult materials arena. New opportunities in artificial intelligence, multi-physics simulations capabilities, the use of extreme conditions to synthesize novel materials, and our ability to interrogate materials under relevant conditions provide new avenues to understand and design new materials.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Multiscale framework for modeling multicomponent reactive transport in stream corridors

Here, travel time–based representations of transport, a highly successful strategy for modeling conservative tracer transport in stream corridors, are extended to accommodate multicomponent reactive transport. Specifically, convolution representations used to model exchange of solute with the hyporheic zone are shown to be equivalent to solving one–dimensional subgrid models in Lagrangian form coupled to the advection dispersion equation for the stream channel. Unlike the convolution–based representations of previous travel time–based stream transport models, the subgrid model generalizes to include multicomponent reactive transport with general nonlinear reactions. An example involving biomass growth, the establishment of redox zonation, and the resulting impact on denitrification rates demonstrate reach–scale application of the new approach. Although simplified, those example simulations show some of the key phenomena associated with hyporheic–zone denitrification that are not represented with conventional first–order estimates.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

An Extended MHD Study of the 16 October 2015 MMS Diffusion Region Crossing

The Magnetospheric Multiscale (MMS) mission has given us unprecedented access to high cadence particle and field data of magnetic reconnection at Earth's magnetopause. MMS first passed very near an X-line on 16 October 2015, the Burch event, and has since observed multiple X-line crossings. Subsequent 3-D particle-in-cell (PIC) modeling efforts of and comparison with the Burch event have revealed a host of novel physical insights concerning magnetic reconnection, turbulence-induced particle mixing, and secondary instabilities. In this study, we employ the Gkeyll simulation framework to study the Burch event with different classes of extended, multifluid magnetohydrodynamics (MHD), including models that incorporate important kinetic effects, such as the electron pressure tensor, with physics-based closure relations designed to capture linear Landau damping. Such fluid modeling approaches are able to capture different levels of kinetic physics in global simulations and are generally less costly than fully kinetic PIC. Herein we focus on the additional physics one can capture with increasing levels of fluid closure refinement via comparison with MMS data and existing PIC simulations. In particular, we find that the ten-moment model well captures the agyrotropic structure of the pressure tensor in the vicinity of the X-line and the magnitude of anisotropic electron heating observed in MMS and PIC simulations. However, the ten-moment model is found to have difficulty resolving the lower hybrid drift instability, which plays a fundamental role in heating and mixing electrons in the current layer.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2016

Nitrogen Dioxide Observations from the Geostationary Trace Gas and Aerosol Sensor Optimization (GeoTaso) Airborne Instrument: Retrieval Algorithm and Measurements During DISCOVER-AQ Texas 2013

The Geostationary Trace gas and Aerosol Sensor Optimization (GeoTASO) airborne instrument is a test bed for upcoming air quality satellite instruments that will measure backscattered ultraviolet, visible and near-infrared light from geostationary orbit. GeoTASO flew on the NASA Falcon aircraft in its first intensive field measurement campaign during the Deriving Information on Surface Conditions from Column and Vertically Resolved Observations Relevant to Air Quality (DISCOVER-AQ) Earth Venture Mission over Houston, Texas, in September 2013. Measurements of backscattered solar radiation between 420 and 465 nm collected on 4 days during the campaign are used to determine slant column amounts of NO2 at 250 m x 250 m spatial resolution with a fitting precision of 2.2 x 10(exp 15) molecules/sq cm. These slant columns are converted to tropospheric NO2 vertical columns using a radiative transfer model and trace gas profiles from the Community Multiscale Air Quality (CMAQ) model. Total column NO2 from GeoTASO is well correlated with ground-based Pandora observations (r = 0.90 on the most polluted and cloud-free day of measurements and r = 0.74 overall), with GeoTASO NO2 slightly higher for the most polluted observations. Surface NO2 mixing ratios inferred from GeoTASO using the CMAQ model show good correlation with NO2 measured in situ at the surface during the campaign (r = 0.85). NO2 slant columns from GeoTASO also agree well with preliminary retrievals from the GEO-CAPE Airborne Simulator (GCAS) which flew on the NASA King Air B200 (r = 0.81, slope = 0.91). Enhanced NO2 is resolvable over areas of traffic NOx emissions and near individual petrochemical facilities.

Aerosol Sensor Optimization↗

DOE OSTI2021

Empirical validation and comparison of methodologies to simulate micro and macro-encapsulated PCMs in the building envelope

Thermal Energy Storage (TES) has the potential to shift peak electricity demand. Passive TES is usually implemented in building envelope as micro and macro encapsulated phase change materials (PCM) to shift electric energy demand and therefore requires careful heat transfer analysis. Whole building energy modelling with simplified heat transfer analysis has become extremely important for designers, architects, engineers, and researchers to predict energy performance of buildings. It is important to validate PCM modelling algorithms used in building energy programs to quantify their error and prove their capacity to model different PCM encapsulation types. This study uses data from a microencapsulated PCM and two macroencapsulated PCMs (Bio based PCM and hydrate salts) tested in full-scale using the Advanced Multiscale Building Energy Research (AMBER) Lab located at the Colorado School of Mines and is used to validate a numerical algorithm written in MATLAB language. To approximate the heat transfer through a wall assembly with macroencapsulated PCM pouches, several modelling techniques that can reduce 3D heat transfer characteristics to 1D are explored in this research. A parallel path heat transfer modelling approach is found to give the closest agreement with the experimental data for the pouched PCMs in building envelope applications.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Scalable Multiphysics Block Preconditioning for Low Mach Number Compressible Resistive MHD with Application to Magnetic Confinement Fusion

This study investigates multiphysics block preconditioners that are critical in devising scalable Newton–Krylov iterative solvers for longer time-scale fully implicit fluid plasma models. The specific model of interest is the visco-resistive, low Mach number, compressible magnetohydrodynamics (MHD) model. This model describes the dynamics of conducting fluids in the presence of electromagnetic fields and can be used to study aspects of astrophysical phenomena, important science and technology applications, and basic plasma physics. The specific application of interest that motivates this study is the macroscopic simulation of longer time-scale stability and disruptions of magnetic confinement fusion devices, specifically the ITER Tokamak. The computational solution of the governing balance equations for mass, momentum, heat transfer, and magnetic induction for resistive MHD systems can be extremely challenging. These difficulties arise from both the strong nonlinear, nonsymmetric coupling of fluid and electromagnetic phenomena as well as the significant range of time and length scales that the interactions of these physical mechanisms produce. To handle the range of time and spatial scales of interest, a fully implicit unstructured variational multiscale finite element formulation is employed. For the scalable solution of the Newton linearized systems, fully coupled block preconditioners are designed to leverage algebraic multigrid subsolves. In conclusion, results are presented for the strong and weak scaling of the method as well as the robustness of these techniques for a large range of Lundquist numbers.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2019

Electron Scattering by Low-frequency Whistler Waves at Earth’s Bow Shock

Electrons are accelerated to nonthermal energies at shocks in space and astrophysical environments. While shock drift acceleration (SDA) has been considered a key process of electron acceleration at Earth’s bow shock, it has also been recognized that SDA needs to be combined with an additional stochastic process to explain the observed power-law energy spectra. Here, we show mildly energetic (∼0.5 keV) electrons are locally scattered (and accelerated while being conﬁned) by magnetosonic-whistler waves within the shock transition layer, especially when the shock angle is large (θ(sub Bn) approximately equal or greater than 70°). When measured by the Magnetospheric Multiscale mission at a high cadence, ∼0.5 keV electron ﬂux increased exponentially in the shock transition layer. However, the ﬂux proﬁle was not entirely smooth and the ﬂuctuation showed temporal/spectral association with large-amplitude (δB/B ~ 0.3), low-frequency (approximately equal or less than 0.1 Ω(sub ce) where Ω(sub ce) is the cyclotron frequency), obliquely propagating (θ(sub kB) ~ 30°–60°, where θ(sub kB) is the angle between the wave vector and background magnetic ﬁeld) whistler waves, indicating that the particles were interacting with the waves. Particle simulations demonstrate that, although linear cyclotron resonances with ∼0.5 keV electrons are unlikely due to the obliquity and low frequencies of the waves, the electrons are still scattered beyond 90° pitch angle by (1) resonant mirroring (transit-time damping), (2) non-resonant mirroring, and (3) subharmonic cyclotron resonances. Such coupled nonlinear scattering processes are likely to provide the stochasticity needed to explain the power-law formation.

Oka, M.↗

DOE OSTI2023

WRF Output from 270m domain running simulation with no 3D morphology, NUDAPT 3D morphology, 100m resolution 3D morphology and 10m resolution 3D morphology

This is a group of four datasets that were run for an experiment testing the effect of the resolution and the coverage of 3D urban morphological inputs on meteorological output. This data is associated with the paper "Sensitivity of Urban Morphology to the Resolution of Urban Morphological Feature Inputs: Implications for Characterizing Urban Sustainability."

integrated multisector multiscale modeling↗

DOE OSTI2024

WRF Output from 270m domain running simulation with no 3D morphology, NUDAPT 3D morphology, 100m resolution 3D morphology and 10m resolution 3D morphology

integrated multisector multiscale modeling↗

DOE OSTI2026

Finite-element-based simulations of electrodes for CO 2 cascade reduction reactions

The multielectron reduction of CO 2 to liquid fuels could be a path to scalable energy storage, but reaching this goal requires major advances in catalysis and systems engineering. Cascade catalysis, which couples sequential reactions without isolating intermediates, has emerged as a promising route to enhance selectivity and efficiency in CO 2 reduction (CO 2 R). In this review, we examine how finite-element-based simulations of continuum model [finite element method (FEM)] approaches are being used to analyze and guide CO 2 R cascade systems. We first outline the fundamentals of cascade catalysis and recent advances in catalytic materials (metallic, molecular, and hybrid architectures). We then focus on FEM developments at the electrode and device scales, emphasizing how these models capture transport phenomena, local microenvironments, and geometry-dependent effects. To clarify design principles, we present case studies of cascade electrodes organized in systems without and with integrated semiconductors. We further emphasize the integration of FEM with multiscale frameworks (density functional theory, molecular dynamics, kinetic Monte Carlo) and its role in bridging atomic-level insights with device-level performance. Finally, we identify current limitations and future prospects, including improved boundary conditions, coupling with operando experiments, and machine learning-accelerated model development. Together, these insights provide design principles for next-generation CO 2 R cascade systems for efficient solar fuel production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Multiphysics Modeling of Microreactors with NEAMS codes, and Validation Based on KRUSTY Reactivity Insertion

The NEAMS Multiphysics Applications team continues to assess code usability and functionality for microreactor design and safety analyses, while demonstrating that NEAMS tools capture both steady-state and transient behavior across distinct microreactor concepts. In FY2025, the team advanced full-core, high-fidelity, multiphysics models that solve more complex problems and strengthen verification/validation for several microreactor systems: heat-pipe microreactor (HPMR), gas-cooled microreactor (GCMR), and the KRUSTY experiment. These models employ the MOOSE MultiApp/Transfers architecture with Griffin for neutronics, BISON for heat conduction/thermomechanics, Sockeye for heat pipes, SAM/THM for coolant channels and loops, and SWIFT for hydride behavior, with meshes generated via the MOOSE Reactor Module. The graphite models available in the Grizzly code were also investigated for future analyses. For the HPMR, a Na-HPMR variant was constructed to align with recently validated heat-pipe experiments and Sockeye’s LCVF capability, enabling mechanistic heat-pipe transients and startup modeling. The Na-HPMR will serve as the primary model for HPMR investigations in upcoming tasks. The load-following and single heat-pipe failure scenarios (Griffin/BISON/Sockeye), which were previously modeled for the K-HPMR, were replicated for the Na-HPMR, showing strong negative temperature feedback and highly localized thermal effects, respectively, while the startup case captured vapor-front progression and heat-removal activation. Solid mechanics was added to the previously built K-HPMR full-core model in BISON, showing minimal impact on steady-state reactivity yet enabling stress-field predictions that prepare the path for full-core TRISO performance analyses. For the GCMR, automated steady-state and four transient scenarios were executed using Griffin/BISON/SAM/SWIFT. Results confirm robust inherent safety: power collapses promptly in loss-of-cooling events, the inlet-temperature drop settles to a new equilibrium, and a single-channel blockage yields only a ~30 K local fuel-temperature rise with <0.4% power decrease. SWIFT-predicted hydrogen redistribution affects reactivity during both steady-state and transient conditions, underscoring its importance. A Brayton-cycle balance of plant (BOP) model in SAM/THM demonstrated stable startup behavior, and xenon-driven reactivity during load following was analyzed. To improve TRISO-compact temperature fidelity, a fast multiscale Heat Source Decomposition (HSD) treatment was implemented. Against heterogeneous benchmarks, HSD reduces underprediction of kernel temperatures and lowers predicted peak powers in reactivity-insertion transients compared to previous homogenized models. KRUSTY warm-critical validation progressed from FY2024 baselines: the 15Ȼ insertion shows excellent agreement in peak power (~2% high) and temperature trends, and the 30Ȼ case was automated via a feedback controller that maintained power near 3 kW for ~150 s with close agreement to data. The successful modeling of the warm critical tests has laid a strong foundation for simulating more complex nuclear system tests in the years ahead. Throughout FY2025, developer feedback was provided (e.g., MOOSE batch mesh generation, distributed pre-split meshes, Griffin sweeper on displaced meshes), several new models were contributed to the Virtual Test Bed, and an OECD-NEA WPRS multiphysics benchmark based on the HPMR was initiated to enable broader cross-comparison and best-practice development with the nuclear community at large.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2018

A Comparative Ab Initio Study of Anhydrous Dehydrogenation of Linear-Chain Alcohols on Cu(110)

The catalytic behavior of Cu surfaces in the anhydrous production of aldehydes from alcohols, a process of industrial significance, is puzzling: the two simplest alcohols (methanol and ethanol) show dramatically different decomposition behavior on Cu. In this work, we study the thermodynamic and kinetic processes involved in the anhydrous dehydrogenation of linear-chain alcohols including methanol, ethanol, 1-propanol, and 1-butanol on the Cu(110) surface using multiscale approaches. First, we obtain the adsorption structures and energies of the reaction intermediates, in which van der Waals (vdW) interactions play a crucial role. Then, we determine the kinetic barriers for the two dehydrogenation steps, namely, the O–H and the subsequent C–H bond-breaking on Cu. The reaction of methoxy-to-formaldehyde has a rather high-energy transition state, in contrast to that of alkoxide-to-aldehyde in the longer-chain systems. This difference qualitatively explains the lower production efficiency of formaldehyde on Cu. Finally, we simulate the production rates of aldehydes based on which we optimize reaction conditions and propose possible avenues for enhancing the production of anhydrous formaldehyde using Cu-based catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗