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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Multiscale modeling and laser diagnostics to reveal non-equilibrium reaction chemistry at a plasma-liquid interface

Low-temperature, atmospheric-pressure plasmas in contact with liquid are at the core of a wide range of applications including water treatment, medicine, materials synthesis, and chemical transformation. In general, plasma-liquid processes are scientifically compelling because reactivity can be produced without a catalyst, in relatively inert molecules, such as air or nitrogen and liquid water, in their native states at ambient conditions. However, reactions at a plasma-liquid interface are extremely complex, occurring at a multiphase, gas-liquid boundary where excited or dissociate gaseous species dissolve and react with solution-phase species, and unique reaction pathways are induced by non-equilibrium chemistry. In particular, detailed knowledge of the physical and chemical processes, including what species are produced in the gas phase and how these species are subsequently transported across and react near the interfacial region, remains largely unanswered. In this project, modeling of the non-equilibrium reaction chemistry at the interface of low-temperature, atmospheric-pressure plasmas and liquid water is developed, supported by advanced laser diagnostics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Multiphysics and Multiscale Modeling of Coupled Transport of Chloride Ions in Concrete

Chloride ions (Cl−)-induced corrosion is one of the main degradation mechanisms in reinforced concrete (RC) structures. In most situations, the degradation initiates with the transport of Cl− from the surface of the concrete towards the reinforcing steel. The accumulation of Cl− at the steel-concrete interface could initiate reinforcement corrosion once a threshold Cl− concentration is achieved. An accurate numerical model of the Cl− transport in concrete is required to predict the corrosion initiation in RC structures. However, existing numerical models lack a representation of the heterogenous concrete microstructure resulting from the varying environmental conditions and the indirect effect of time dependent temperature and relative humidity (RH) on the water adsorption and Cl− binding isotherms. In this study, a numerical model is developed to study the coupled transport of Cl− with heat, RH and oxygen (O2) into the concrete. The modeling of the concrete microstructure is performed using the Virtual Cement and Concrete Testing Laboratory (VCCTL) code developed by the U.S. National Institute of Standards and Technology (NIST). The concept of equivalent maturation time is utilized to eliminate the limitation of simulating concrete microstructure using VCCTL in specific environmental conditions such as adiabatic. Thus, a time-dependent concrete microstructure, which depends on the hydration reactions coupled with the temperature and RH of the environment, is achieved to study the Cl− transport. Additionally, Cl− binding isotherms, which are a function of the pH of the concrete pore solution, Cl− concentration, and weight fraction of mono-sulfate aluminate (AFm) and calcium-silicate-hydrate (C-S-H), obtained from an experimental study by the same authors are utilized to account for the Cl− binding of cement hydration products. The temperature dependent RH diffusion was considered to account for the transport of Cl− with moisture transport. The temperature and RH diffusion in the concrete domain, composite theory, and Cl− binding and water adsorption isotherms are used in combination, to estimate the ensuing Cl− diffusion field within the concrete. The coupled transport process of heat, RH, Cl−, and O2 is implemented in the Multiphysics Object-Oriented Simulation Environment (MOOSE) developed by the U.S. Idaho National Laboratory (INL). The model was verified and validated using data from multiple experimental studies with different concrete mixture proportions, curing durations, and environmental conditions. Additionally, a sensitivity analysis was performed to identify that the water-to-cement (w/c) ratio, the exposure duration, the boundary conditions: temperature, RH, surface Cl− concentration, Cl− diffusion coefficient in the capillary water, and the critical RH are the important parameters that govern the Cl− transport in RC structures. In a case study, the capabilities of the developed numerical model are demonstrated by studying the complex 2D diffusion of Cl− in a RC beam located in two different climatic regions: warm and humid weather in Galveston, Texas, and cold and dry weather in North Minnesota, Minnesota, subjected to time varying temperature, RH, and surface Cl− concentrations.

composite theory↗
DOE OSTI2022

Data-Driven and Multiscale Modeling of DNA-Templated Dye Aggregates

Dye aggregates are of interest for excitonic applications, including biomedical imaging, organic photovoltaics, and quantum information systems. Dyes with large transition dipole moments (μ) are necessary to optimize coupling within dye aggregates. Extinction coefficients (ε) can be used to determine the μ of dyes, and so dyes with a large ε (>150,000 M –1 cm –1 ) should be engineered or identified. However, dye properties leading to a large ε are not fully understood, and low-throughput methods of dye screening, such as experimental measurements or density functional theory (DFT) calculations, can be time-consuming. In order to screen large datasets of molecules for desirable properties (i.e., large ε and μ), a computational workflow was established using machine learning (ML), DFT, time-dependent (TD-) DFT, and molecular dynamics (MD). ML models were developed through training and validation on a dataset of 8802 dyes using structural features. A Classifier was developed with an accuracy of 97% and a Regressor was constructed with an R2 of above 0.9, comparing between experiment and ML prediction. Using the Regressor, the ε values of over 18,000 dyes were predicted. The top 100 dyes were further screened using DFT and TD-DFT to identify 15 dyes with a μ relative to a reference dye, pentamethine indocyanine dye Cy5. Two benchmark MD simulations were performed on Cy5 and Cy5.5 dimers, and it was found that MD could accurately capture experimental results. The results of this study exhibit that our computational workflow for identifying dyes with a large μ for excitonic applications is effective and can be used as a tool to develop new dyes for excitonic applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Multiscale Modeling of Vinyl-Addition Polynorbornenes: The Effect of Stereochemistry

Vinyl-addition polynorbornenes are candidates for designing high-performance polymers due to unique characteristics, which include a high glass transition temperature associated with a rigid backbone. Recent studies have established that the processability and properties of these polymers can be fine-tuned by using targeted substitutions. However, synthesis with different catalysts results in materials with distinct properties, potentially due to the presence of various stereoisomers that are difficult to quantify experimentally. Herein, we develop all-atom models of polynorbornene oligomers based on classical force fields and density functional theory. To establish the relationship between chemical architecture, chain conformations, and melt structure, we perform detailed molecular dynamics simulations with the fine-tuned atomistic force field and propose simpler coarse-grained descriptions to address the high molecular weight limit. All-atom simulations of oligomers suggest high glass transition temperatures in the range of 550–600 K. In the melt state (800 K), meso chains form highly rigid extended coils (C∞≈11) with amorphous structural characteristics similar to the X-ray diffraction data observed in the literature. In contrast, simulations with racemo chains predict highly helical tubular chain conformations that could promote assembly into crystalline structures.

Polymer Science↗
DOE OSTI2023

Multiscale modeling for high burnup structure formation and associated pulverization

This report summarizes the lower length scale modeling work performed in the fiscal year 2023 under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program to capture the microstrutural evolution and associated pulverization criteria in the high burnup regions. This year, the resolution mechanisms within the cluster dynamics code has been updated and it influence on the bubble growth in HBS regions at the mesoscale is studied. To improve the accuracy of phase-field models of fission gas bubble growth, a new Helmholtz free energy for high-density Xe gas is derived from a virial equation of state. Two previously used strategies for representing net vacancy production in phase-field models of fission gas bubble growth are compared with each other and with analytical models of bubble growth. The vacancy source only model is found to be more convenient to parameterize realistically compared with the vacancy source+sink model. Furthermore, the phase-field-fracture simulation have been performed using MD- informed failure stress values and realistic HBS structure obtained from the phase-field simulations. We also present the uncertainty bands on prediction of the critical stress to account for the effect of the lower length scale variabilities on the failure criteria at the mesoscale. It is observed that pulverization may occur in partially restructured regions with restructuring fraction as low as 17%. In light of this, an update to the BISON’s pulverization criteria is recommended.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Convective Momentum Transport and Its Impact on the Madden‐Julian Oscillation in E3SM‐MMF

Abstract Convective momentum transport (CMT) is the process of vertical redistribution of horizontal momentum by small‐scale turbulent flows from moist convection. Traditional general circulation models (GCMs) and their multiscale modeling framework (MMF) versions poorly represent CMT due to insufficient information of subgrid‐scale flows at each GCM grid. Here the explicit scalar momentum transport (ESMT) scheme for representing CMT is implemented in the Energy Exascale Earth System Model‐Multiscale Modeling Framework (E3SM‐MMF) with embedded 2‐D cloud‐resolving models (CRMs), and verified against E3SM‐MMF simulations with 3‐D CRMs and observations. The results show that representing CMT by ESMT helps reduce climatological mean precipitation model bias over the western Pacific and the ITCZ regions, which is attributed to the weakened mean easterlies over the Pacific. Also, CMT from simulations with 2‐D and 3‐D CRMs impose a similar impact on Kelvin waves by reducing their variability and slowing down their phase speed, but opposite impacts on the Madden‐Julian Oscillation (MJO) variability. The ESMT scheme readily captures the climatological mean spatial patterns of the zonal and meridional components of CMT and their variability across multiple time scales, but shows some differences in estimating its magnitude. CMT mainly affects the MJO by decelerating its winds in the free troposphere, but accelerates its near‐surface winds. This study serves as a prototype for implementing CMT scheme in the MMF simulations, highlighting its crucial role in reducing model bias in mean state and spatiotemporal variability.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Improvement of the $\mathrm{BISON U_3Si_2}$ modeling capabilities based on multiscale developments to modeling fission gas behavior

Uranium silicide (U 3 Si 2 ) is a concept explored as a potential alternative to UO 2 fuel used in light water reactors (LWRs) since it may improve accident tolerance and economics due to its higher thermal conductivity and increased uranium density. U 3 Si 2 has been previously used in research reactors in the form of dispersion fuel, but operated at lower temperatures than commercial LWRs. The research reactor data illustrated that significant gaseous swelling occurs as the fuel burnup increases. Therefore, it is imperative to understand the fission gas behavior of U 3 Si 2 under higher temperature LWR operating conditions. In this work, molecular dynamics and phase-field modeling techniques are used to reduce the uncertainty in select modeling assumptions made in developing the fission gas behavior model for U 3 Si 2 in the BISON fuel performance code. These lower length scale informed models are then utilized in the validation of BISON U 3 Si 2 modeling capabilities to simulate the ATF-1 experiments irradiated in the Advanced Test Reactor (ATR). Sensitivity analysis (SA) and uncertainty quantification (UQ) are included as part of the validation process to identify where further experiments and lower length scale modeling would be beneficial. Here, the multiscale modeling approach utilized in this work can be applied to new fuel concepts being explored for both LWRs and advanced reactors (e.g., uranium nitride, uranium carbide).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

An Integrated Multiscale Experimental-Numerical Analysis on Reconsolidation of Salt-Clay Mixture for Disposal of Heat-Generating Waste (Final NEUP Technical Report)

The overall purpose of this research is to improve understanding of THMC coupling effect on the reconsolidation of granular (or crushed) salt-clay mixture used for seal systems of shafts and drifts in salt repositories. This proposed work is partially motivated by the recent work on the Waste Isolation Pilot Plant (WIPP) that shows the promising sealing capability of clay-salt mixture compared to crushed salt. In particular, primary emphasis is to develop a fully integrated multiscale experiment-numerical study to determine and explain what leads to the superior sealing ability of the clay-salt mixture. These research activities are designed to seek further understanding of (1) why clay additives may enhance the fluid trapping and (2) whether this flow barrier effect may prevail under different combinations of temperature, confining pressure, deviatoric stress and other foreseeable environmental factors. If successful, this enhanced flow trapping ability of the seal provides significant improvement to the seal and repository performance and therefore make the repository safer in the long-term. The experiment component includes microstructural investigation and macroscopic tests on a reconsolidated salt-clay mixture. In the microstructural study, the goal is to (1) characterize microscopic distributions of distinct phases (e.g., clay, salt crystal boundaries, trapped brine, and pore) to examine the connectivity of the pore network inside the salt-clay mixture with different amounts of clay additive and moisture content and (2) analyze multiscale imaging data to reconstruct the polycrystalline microstructures for numerical simulations. Meanwhile, macroscopic tests are performed to analyze how clay alters the failure/creep mechanisms in the salt-clay mixture. Microscopic and macroscopic experimental observations will both be used to calibrate and validate a multiscale model that explicitly simulates the capillary and multiphase flow in the connected pores and the deformation due to the presence of intra-crystalline brine at the pore scale via a new polyhedral discrete element–lattice Boltzmann method (DEM-LBM) coupling model. The pore-scale simulations are homogenized via an upscaling procedure that converts pore-scale information (e.g. force exerted on grain boundary, sliding, pressure-solution) to continuum measures (e.g. Cauchy stress, Darcy’s flow) at each integration point in the macroscopic multiphase TMHC model. This multiscale scheme will allow coupling be- tween high-fidelity simulations of brine-salt-clay interaction and the macroscopic TMHC model. The multiscale model helps the understanding of how the trapped brine inclusion affects the pressure-solution mechanism with the presence of clay and moisture. This work brings new insight into the sealing capacity of salt-clay mixture under elevated temperature over a long period of time - a key to evaluating the potential of salt-clay mixture usage for salt repositories.

42 ENGINEERING↗