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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
NASA NTRS1976

A two-dimensional model for the transport of pollutants in an urban basin

The distribution of an inert chemical species, carbon monoxide (CO), emitted mainly from automobile exhaust is investigated. The transport model, in analogy with the shallow water theory in fluid dynamics, considers variation of all physical quantities in the horizontal direction below the temperature inversion layer. Pollutants are found to be carried primarily by the wind; turbulent diffusion in a normal day plays only a minor role. The concentration of CO predicted by the present model for the entire Los Angeles basin is compared with observed data at nine stations. Accuracy of four different numerical schemes, the effect of turbulent diffusivity, and the source strengths are examined.

Liu, C. Y.↗
NASA NTRS1977

A two-dimensional model for the transport of pollutants in an urban basin

The distribution of carbon monoxide emitted mainly from an automobile exhaust is investigated. Carbon monoxide is assumed to be chemically inert. The transport model, in analogy with the shallow-water theory in fluid dynamics, considers variation of all physical quantities in the horizontal direction below the temperature inversion layer. Pollutants are found to be carried primarily by the wind; turbulent diffusion in a normal day plays only a minor role. The concentration of CO predicted by the present model for the entire Los Angeles basin is compared with observed data at nine stations. Accuracy of four different numerical schemes, the effect of turbulent diffusivity, and the source strengths are examined.

Liu, C. Y.↗
DOE OSTI2023

Simulation of Impedance Changes with Aging in Lithium Titanate-based Cells Using Physics-Based Dimensionless Modeling

Quantifying aging effects in lithium-ion cells with chemistries that have a flat open circuit potential is challenging. We implement a physics-based electrochemical model to track changes in the electrochemical impedance response of lithium titanate-based cells. Frequency domain equations of a pseudo two-dimensional model are made dimensionless, and the corresponding non-dimensional parameters are estimated using a Levenberg-Marquardt routine. The model weighs the relative contributions of changes in diffusion, ionic conduction within the electrolyte phase against solid phase electronic conduction towards cell aging. Solid-phase diffusion, charge transfer resistance and double layer capacitance at the solid-liquid interface are accounted for in the particle impedance. The estimation routine tracks dimensionless parameters using accelerated cycling data from full cells over 1000 cycles. The model can be deployed within a short time for state estimation using physics-based models without requiring prior knowledge of the battery chemistry, format, or capacity.

25 ENERGY STORAGE↗
NASA NTRS1976

Diurnal behaviour of water on Mars

A numerical model of the diurnal transport of water across the Martian surface is developed. The atmospheric boundary layer is modeled in terms of local radiative-convective processes, and radiative effects of ice fogs near the surface are included. Diffusion of water in the ground is treated for the cases of adsorption and condensation. The model is applied to the diurnal variation of water vapor in the atmosphere as observed by Barker (1974). The morning rise in the amount of water vapor can be explained in terms of the evaporation of ground fogs. The evening decrease is compatible with the model if adsorption dominates in the soil. The average level of vapor concentration requires that the atmosphere above the boundary layer be relatively dry. The ground fogs persist until midmorning and should be observable. Some consequences of these conclusions are discussed.

Flasar, F. M.↗
DOE OSTI2021

High Performance PEFC Electrode Structures

Raytheon Technologies Research Center (RTRC) in collaboration with Ion Power Inc. and the University of Arkansas at Little Rock and the FC-PAD consortium executed a project that: (1) developed comprehensive models of oxygen and proton transport in cathode catalyst layers that provided new insights about losses associated with reducing platinum loading to 0.1 mg/cm 2 , (2) designed, fabricated, characterized, and tested cells featuring carbon-supported catalyst layers with low platinum loadings that met efficiency and power density targets set forth by the Hydrogen and Fuel Cells Technology Office, and (3) designed, fabricated, characterized, and tested novel catalyst structures. The modeling efforts produced eight scientific publications that shared new descriptions of oxygen and proton transport in catalyst layers with the broader technical community. The key physical insights from the models are expressed in straightforward algebraic expressions, facilitating easy adoption by other researchers. The models developed during the project explain why resistance to oxygen transport is inversely proportional to interfacial area of platinum – an observation that eluded quantitative explanation for a decade. The models quantitatively predict polarization when measured morphological parameters and transport properties are input. Membrane-electrode assemblies made during the project met stated goals for current at high voltage and power density at rated voltage for transportation fuel cells at the end of budget period 2. High performance was achieved by developing a diffusion layer with low resistance to oxygen transport and a PtCo/C cathode catalyst layer capable of supporting rapid proton and oxygen transport. The project was subsequently directed to curtail experimental work and focus on modeling during budget period 3. Ion Power Inc. developed new expertise in fabricating catalyst layers containing platinum-cobalt catalysts, and processing very thin membranes. The University of Arkansas at Little Rock developed novel nanocolumnar self-supported thin film electrocatalysts that can be grown on carbon supports using a simple high pressure sputter deposition method. The nanocolumnar microstructure provides adequate surface-to-volume ratio for efficient platinum utilization, and the conformal platinum shell with larger crystal grain sizes covering the carbon support surface may eliminate durability issues associated with catalyst dissolution, agglomeration, and carbon corrosion.

08 HYDROGEN↗
DOE OSTI2021

Along the Channel Gradients Impact on the Spatioactivity of Gas Diffusion Electrodes at High Conversions during CO 2 Electroreduction

Results of a 2-D transport model for a gas diffusion electrode performing CO 2 reduction to CO with a flowing catholyte are presented, including the concentration gradients along the flow cell, spatial distribution of the current density and local pH in the catalyst layer. The model predicts that both the concentration of CO 2 and the buffer electrolyte gradually diminish along the channels for a parallel flow of gas and electrolyte as a result of electrochemical conversion and nonelectrochemical consumption. At high single-pass conversions, significant concentration gradients exist along the flow channels leading to large local variations in the current density (>150 mA/cm 2 ), which becomes prominent when compared to ohmic losses. In addition, concentration overpotentials change dramatically with CO 2 flow rate, which results in significant differences in outlet concentrations at high conversions. The outlet concentration of CO attains a maximum of 80% along with 5% CO 2 and 15% H 2 , although the maximum single-pass conversion is limited to below 60% due to homogeneous consumption by the electrolyte. Fundamental and practical implications of our findings on electrochemical CO 2 reduction are discussed with a focus on the trade-off between high current density operation and high single-pass conversion efficiency.

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

Ion correlations explain kinetic selectivity in diffusion-limited solid-state synthesis reactions

Establishing viable solid-state synthesis pathways for novel inorganic materials remains a major challenge in materials science. Previous pathway design methods using pairwise reaction approaches have navigated the thermodynamic landscape with first-principles data but lack kinetic information, limiting their effectiveness. This gap leads to suboptimal precursor selection and predictions, especially for reactions forming competing phases with similar formation energies, where ion diffusion is a critical influence. Here we demonstrate an inorganic synthesis framework by incorporating machine learning-derived transport properties through ‘liquid-like’ product layers into a thermodynamic cellular reaction model. In the Ba–Ti–O system, known for its competitive polymorphism, we obtain accurate predictions of phase formation with varying BaO:TiO2 ratios as a function of time and temperature. We find that diffusion–thermodynamics interplay governs phase compositions, with cross-ion transport coefficients critical for predicting diffusion-limited selectivity. This work bridges length scales and timescales by integrating solid-state reaction kinetics with first-principles thermodynamics and spatial reactivity.

Atomistic models↗
DOE OSTI2025

Process intensification approach to enhancing heat and mass transfer during drying: Ultrasonic (US) assisted drying of paper and board

Drying of paper and board is conventionally achieved through alternating conduction (steam-heated cylinders) and pocket convection (heated air over the paper web surface). These conventional drying systems rely heavily on steam from fossil fuels, resulting in inefficiencies, high energy usage, and thermal losses due to surface-driven mechanisms. Here, to address these challenges, an experimental system, with in-situ drying characteristics measurements, was developed to investigate process intensification using ultrasonic-based dewatering—a volumetric, pressure-driven acoustic energy system—integrated with conventional drying. The objectives of this study are to assess the impact of ultrasonics (US) on dewatering; compare performances to conventional drying systems; identify improvements in drying rate and energy use as a function of moisture content; and gain potential insights on heat and mass transfer mechanisms during US-assisted drying. US performance was evaluated across frequencies, power levels, pulp types, and basis weights. Results show that improvements to ultrasonic applications in conjunction with convection were 30-43% in drying rate and 20-35% in drying time over continuous and intermittent applications. When combined with conduction and convection, ultrasonics yielded up to 20% improvement in both rate and time and up to 20% reduction in energy consumption. Observations support a hypothesis of extension of the constant rate period due to improved capillary flow at higher moisture content and enhancing vapor diffusion and boundary layer disruption at lower moisture contents during falling rate period. These findings will inform future modeling, simulation, design and optimization of advanced drying systems.

42 ENGINEERING↗
NASA NTRS1985

Upwind relaxation algorithms for the Navier Stokes equations

The development of upwind relaxation algorithms for obtaining efficient steady-state solutions to the compressible Navier-Stokes equations is described. The method is second-order accurate spatially and naturally disipative, using third-order flux splitting of the pressure and convective terms and second-order central differencing for shear and heat flux terms. A line Gauss-Seidel relaxation approach, shown to be unconditionally stable for model convection and diffusion equations, is used. The algorithm is demonstrated for several flows using the thin-layer form of the equations, including the problem of shock-induced separation over a flat plate.

Thomas, J. L.↗
NASA NTRSDate not supplied

Ice Growth Model for Polar Water Capture Systems

In-situ resource utilization (ISRU) is essential to NASA’s goal of sustainable and cost-effective missions to the Moon and beyond. Water has become a particular source of interest since its discovery in the permanently shadowed regions (PSRs) of the Moon. This water exists as ice bound within the regolith, so one mode of capture is heating to sublimation temperatures and capturing at very low pressure. It then can be stored in ice form and transported out of the PSR and to a sunlit ridge, where processes such as electrolysis can be performed[2]. An understanding of frost growth dynamics under rarefied conditions is necessary for successful water capture and storage due to transient thermal properties of frost. A Diffusion-Limited Aggregation (DLA) approach was taken to analytically model bulk thermal conductivity changes of the growing frost layer under varying wall temperatures and frost layer porosities. The model utilizes well-known correlations for effective thermal conductivity and records the values as the frost layer thickness increases. This thermal conductivity can be applied to a known temperature change and be used to evaluate heat flux through the combined frost layer and tank wall for either a flat plate or cylindrical geometry. An experiment is described that will evaluate this model using one-dimensional frost growth on a horizontal, flat plate under low-pressure. The ice growth will be measured using a millimeter-scale photogrammetry camera system and a load cell measured transient mass growth.

In situ Resource Utilization↗
NASA NTRSDate not supplied

Ice Growth Model for Polar Water Capture Systems

In-situ resource utilization (ISRU) is essential to NASA’s goal of sustainable and cost-effective missions to the Moon and beyond. Water has become a particular source of interest since its discovery in the permanently shadowed regions (PSRs) of the Moon. This water exists as ice bound within the regolith, so one mode of capture is heating to sublimation temperatures and capturing at very low pressure. It then can be stored in ice form and transported out of the PSR and to a sunlit ridge, where processes such as electrolysis can be performed[2]. An understanding of frost growth dynamics under rarefied conditions is necessary for successful water capture and storage due to transient thermal properties of frost. A Diffusion-Limited Aggregation (DLA) approach was taken to analytically model bulk thermal conductivity changes of the growing frost layer under varying wall temperatures and frost layer porosities. The model utilizes well-known correlations for effective thermal conductivity and records the values as the frost layer thickness increases. This thermal conductivity can be applied to a known temperature change and be used to evaluate heat flux through the combined frost layer and tank wall for either a flat plate or cylindrical geometry. An experiment is described that will evaluate this model using one-dimensional frost growth on a horizontal, flat plate under low-pressure. The ice growth will be measured using a millimeter-scale photogrammetry camera system and a load cell measured transient mass growth.

ice growth↗
NASA NTRS1992

Multiple periodicities in the solar magnetic field - Possible origin in a multiple-mode solar dynamo

The solar magnetic field is generated in an oscillatory mode with a 22 yr full period and gives rise to the 11 yr sunspot cycle. However, analyses of contemporary solar records, as well as other surrogate indicators of solar activity, suggest the presence also of longer term periodicities in the solar magnetic cycle. This paper suggests that the solar dynamo can operate in a multiply periodic state, with several periodicites being generated simultaneously at different depths in the convection zone. A simple two-layer model of the solar convection zone is used to illustrate the physical mechanism of spatially localized, multiple-periodicity-mode dynamo regeneration. The two layers are characterized by differences in their respective turbulent magnetic diffusivities. Although the magnetic modes interact with one another, each mode is produced large in one layer or the other, and has an oscillation period approximately equal to the time characteristic of magnetic diffusion across the layer. The observed complicated periodicity pattern in the solar magnetic field could be a combination of two (or more) dynamo modes generated in this manner. The calculations are carried out using a differential rotation model consistent with recent helioseismological measurements, illustrating the challenge to dynamo theory raised by those observational results.

Boyer, D. W.↗
NASA NTRS1982

A one-dimensional model of the atmospheric electric field near the Venusian surface

A one-dimensional model is developed for the development of an electric field below the Venus cloud layer, assuming an absence of cloud-to-ground lightning. The ion-bearing medium is considered as a collision dominated, partially ionized gas. Ion production by cosmic rays is accompanied by a sink of recombining positive and negative ions. The net diffusion of ions to the surface was examined, and modeled as resulting from differences between the ion diffusivities and electrical activity within the clouds. Calculations were made of the conduction and diffusion currents profiles, positive and negative ion densities, and the net space charge. Higher positive ion diffusivity was found to enhance the surface positive charge, producing an electric field which depended on the boundary layer mixing. Charge separation in the clouds also produces an electric field. Assuming a fair weather conduction current similar to earth leads to an electric field of 5 kV/sq m at the surface, with continuity to a few kilometers altitude.

Tzur, I.↗
NASA NTRS1981

Solute partitioning under continuous cooling conditions as a cooling rate indicator

A model of solute partitioning in a finite body under conditions of continuous cooling is developed for the determination of cooling rates from concentration profile data, and applied to the partitioning of zirconium between ilmenite and ulvospinel in the Apollo 15 Elbow Crater rocks. Partitioning in a layered composite solid is described numerically in terms of concentration profiles and diffusion coefficients which are functions of time and temperature, respectively; a program based on the model can be used to calculate concentration profiles for various assumed cooling rates given the diffusion coefficients in the two phases and the equilibrium partitioning ratio over a range of temperatures. In the case of the Elbow Rock gabbros, the cooling rates are calculated from measured concentration ratios 10 microns from the interphase boundaries under the assumptions of uniform and equilibrium initial conditions at various starting temperatures. It is shown that the specimens could not have had uniform concentrations profiles at the previously suggested initial temperature of 1350 K. It is concluded that even under conditions where the initial temperature, grain sizes and solute diffusion coefficients are not well characterized, the model can be used to estimate the cooling rate of a grain assemblage to within an order of magnitude.

Onorato, P. I. K.↗
DOE OSTI2025

AGR TRISO Fuel Performance Modeling in FY-25

This report summarizes the activities performed in FY-25 to support fuel performance modeling for the Advanced Gas Reactor (AGR) Fuel Development and Qualification Program. This includes implementation of a new uranium oxycarbide (UCO) kernel swelling rate model, inner pyrolytic carbon (IPyC) cracking behavior and failure predictions, development of new UCO and silicon carbide (SiC) cesium diffusion parameters, and the thermomechanical behavior of particle layers using experimental data from micro-tensile strength testing.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Atomistic modeling of LiF microstructure ionic conductivity and its influence on nucleation and plating

We report the formation and degradation of the solid electrolyte interphase (SEI) and its underlying transport properties play an essential role in the overall performance of lithium-ion batteries. This paper presents classical molecular dynamics studies on polycrystalline inorganic lithium fluoride (LiF) layers to model and predict the SEI transport properties. The ionic conductivity is obtained from the lithium-ion diffusivity in polycrystalline structures of LiF using the Nernst-Einstein relation. The predicted molecular dynamics data are used in a continuum scale phase-field model to evaluate the plating kinetics under fast charging conditions. The analysis emphasizes that the SEI ionic conductivity properties impact the plating dynamics, where SEI's low ion conductivity value is prone to large plating and subsequent capacity degradation. The combination of atomic and continuum scale studies shown herein lays a foundation to tune in SEI transport properties to decrease the amount of lithium plating and improve the performance of fast-charging batteries.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Theoretical Analysis of Experimental Data of Sodium Diffusion in Oxidized Molybdenum Thin Films

In this work, the diffusion process of sodium (Na) in molybdenum (Mo) thin films while it was deposited on soda lime glass (SLG) was studied. A small amount of oxygen was present in the chamber while the direct-current (DC) magnetron sputtering was used for the deposition. The substrate temperatures were varied to observe its effect. Such molybdenum films, with or without oxidations, are often used in thin film solar cells, either as back contact or as hole transport layers. Secondary ion mass spectrometry (SIMS) was used to quantify the concentration of the species. A grain diffusion mechanistic model incorporating the effect of grain and grain boundary geometrical shape and size was developed. The model was used to provide an in-depth theoretical analysis of the sodium diffusion in molybdenum thin films that lead to the measured SIMS data. It was observed that not only diffusion coefficients should be considered when analyzing diffusion processes in thin films but also the ratio of grain boundary size to grain size. Both depend on substrate temperature and directly affect the amount of diffused species in the film. The data were analyzed under the light of the film growth speed versus diffusion front speed, the effect of oxygen content, and the effect of substrate temperature on the overall diffusion process. The temperature inversely affects the ratio of grain boundary size and grain size and directly affects the diffusion coefficient, which leads to a preferable temperature at which the highest amount of alkali can be found in the film.

36 MATERIALS SCIENCE↗