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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
NASA NTRS1983

Self-regulating galaxy formation. Part 1: HII disk and Lyman alpha pressure

Assuming a simple but physically based prototype for behavior of interstellar material during formation of a disk galaxy, coupled with the lowest order description of infall, a scenario is developed for self-regulated disk galaxy formation. Radiation pressure, particularly that of Lyman depha (from fluorescence conversion Lyman continuum), is an essential component, maintaining an inflated disk and stopping infall when only a small fraction of the overall perturbation has joined the disk. The resulting galaxies consist of a two dimensional family whose typical scales and surface density are expressable in terms of fundamental constants. The model leads naturally to galaxies with a rich circumgalactic environment and flat rotation curves (but is weak in its analysis of the subsequent evolution of halo material).

Cox, D. P.↗
NASA NTRS2023

ALMA Observations of Molecular Complexity in the Large Magellanic Cloud: Probing the Star-forming Region N 160

Hot molecular cores represent one of the earliest stages of high mass star formation, yet the number of known extragalactic hot cores is currently very small (six). A typical Galactic hot core found around a forming massive star is small, dense, hot, and it is rich in complex organic molecules (COMs; six or more atoms including carbon). In this presentation, we report the results of 1.2 mm continuum and molecular line single-pointing observations with the Atacama Large Millimeter/submillimeter Array (ALMA) of the field in the Large Magellanic Cloud (LMC) we dubbed N160A–mm. The goal of our study is to investigate the chemical complexity in this region and search for hot cores. The LMC is an ideal location for studying hot core chemistry in an environment distinctly different from the Milky Way due to its lower metallicity and strong UV radiation. N160A–mm is located in the star-forming region N160 south of 30 Doradus. It hosts two dominant young stellar objects and water (H2O), methanol (CH3OH), and hydroxyl (OH) masers, indicating ongoing star formation. We detect six 1.2 mm continuum sources, five of which are associated with the CH3OH emission peaks and/or extended emission. Methyl cyanide (CH3CN), another COM, is found towards the brightest continuum source in N160A–mm (N160A–mm A), and smaller molecules typically associated with Galactic hot cores (e.g., SO2, SO) are detected in four sources. Using spectral modeling, we estimate the rotational temperatures and column densities of the continuum sources. Based on the derived temperature of above 100 K, we identify N160–mm A as a hot core candidate. Most of the sources in N160A–mm exhibit a complex kinematic structure, providing evidence for large scale motions in the region (e.g., outflows, rotation). We compare the molecular abundances measured for N160-mm A to those found in Galactic hot cores and other LMC hot cores to investigate the impact of the environment on hot core chemistry.

Amanda Broadmeadow↗
DOE OSTI2022

Modeling Monthly Nitrate Concentration in a Karst Spring with and without Discrete Conduit Flow

Understanding the coupled continuum pipe-flow framework for modeling contaminant transport in karst systems is critical for protecting water resources therein. This study simulated point and non-point source nitrate concentration in a karst spring and investigated the results generated from the flow and transport model with and without discrete conduit flow. CFPv2 and CMT3D models were integrated to address the changes in nitrate concentration at a monthly scale in a karst spring, and the results were compared with that from an equivalent porous media (EPM) model with high-hydraulic conductivity (K) zones set in the main karstified area to represent conduits. The results show that the CFPv2+CMT3D model is able to describe well the recession of nitrate concentration in spring discharge, and the relatively larger deviation (slower nitrate recession) from the observed trend for the EPM model is probably a result of the limitation of utilizing high hydraulic conductivity cells to represent conduit. Moreover, simulated hydraulic heads in poorly karstified areas from the two models both show slight differences from the observations (the head RMSE values of calibration/validation for CFPv2 and MODFLOW models are 0.16 m/0.25 m and 0.26 m/0.17 m, respectively), indicating the inclusion of conduits may not affect the simulation considerably, and the lower the proportion of karstic area, the slight effects brought from the inclusion of conduits in the model. For highly karstified areas, the CFPv2+CMT3D model could provide more accurate results (head RMSE of calibration/validation for CFPv2 and MODFLOW are 0.22 m/0.06 and 0.52 m/0.47 m, respectively), showing the coupled continuum pipe-flow framework may be more appropriate for applying to highly and maturely karstified areas where the variations in the behavior of flow and contaminant transport are more affected by turbulent flow regime.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Enhancing Lithium-Ion Battery Aging Simulations: Coupling a High-Resolution, 3D, Grain-Scale Electromechanical Model to a Single-Particle Model

One of the main goals in modeling lithium-ion batteries is to improve/predict longevity and resilience of new chemistries. Unfortunately, this requires simulation of thousands of charge/discharge cycles, which can be rather time consuming depending on the fidelity of the simulation. The purpose of this talk is to discuss a new modeling framework that couples a high-resolution, continuous damage model (CDM) to a single particle model (SPM) resulting in a good combination of speed and fidelity. In previous work, a 3D, continuum-level chemo-mechanical model was developed to investigate cracking within a single cathode particle comprised of hundreds to thousands of randomly oriented grains. The CDM predicted that particle fracture is primarily due to non-ideal grain interactions with slight dependence on high-rate charge demands. Essentially, when neighboring grains were misaligned, they expanded different rates relative to one another leading to high stresses and ultimately the formation of intraparticle cracks. The model predicted that small particles with large grains develop significantly less damage than larger particles with small grains. Finally, the model predicted most of the chemo-mechanical damage accumulates in the first charge after formation. This chemo-mechanical "damage saturation" effect indicated that initial particle fracture occurs within the first few cycles, while long-term cathode degradation is not solely chemo-mechanically induced. This led to a need for simulating fatigue-like mechanism that degrade the battery over longer time scales. In order to reach the time scales, need to resolve fatigue-like degradation, the CDM needs to be complemented by a faster model. Therefore, recent efforts have been focused on using results from the CDM to inform parameters within the SPM. These parameters are homogenization factors that are associated with diffusion, particle radius, and/or exchange current density. By coupling the CDM to the SPM, the aging simulation is broken up into two domains: short-term and long-term degradation. The short-term degradation occurs over a single cycle and is handled by the CDM due of its high fidelity, but relatively expensive computational cost. Such mechanism include break-in crack caused by mismatches in grain orientation. The long-term degradation occurs over tens of cycles and is handled by the SPM due it's computational efficiency. Most of the fatigue-like mechanism fall into this category. The eventual goal of this modeling framework is to upscale to a psudo-2D model allowing for full electrode simulation, which are informed by high-fidelity grain-scale simulations.

electrochemistry↗
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

Time-domain theory of transient heat conduction in the local limit

Ultrafast and nanoscale heat conduction demands a unified theoretical framework that rigorously bridges macroscopic transport equations with microscopic material properties derived from statistical physics. Existing empirical generalizations of Fourier's law often lack a solid microscopic foundation, failing to connect observed non-Fourier behavior with underlying atomic-scale mechanisms. In this work, we present a time-domain theory of transient heat conduction rooted in Zwanzig's statistical theory of irreversible processes. Central to this framework is the time-domain transport function $\overleftrightarrow{𝑍}$⁡(𝑡) defined through equilibrium time-correlation functions of heat fluxes. This function generalizes the conventional concept of steady-state thermal conductivity, governing the transition of conduction dynamics from onset second sound type wave propagation at finite speeds to diffusion-dominated behavior across broad temporal and spatial scales. Unlike phonon hydrodynamic models that rely on mesoscopic constructs such as phonon drift velocity, our approach provides a quantitative and microscopic description of intrinsic memory effects in transient heat fluxes and applies universally to bulk materials at any temperature or length scale. By integrating atomistic-scale first-principles calculations with continuum-level macroscopic equations, this framework offers a robust foundation for numerical simulations of transient temperature fields. Furthermore, it facilitates the interpretation and design of transient thermal grating experiments using nanometer-scale heat sources and ultrafast laser systems in the extreme ultraviolet and x-ray wavelength ranges, advancing our understanding of heat dissipation dynamics.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Experimental study of compaction localization in carbonate rock and constitutive modeling of mechanical anisotropy

Abstract Sedimentary rocks are inherently anisotropic and prone to strain localization. While the influence of rock anisotropy on the brittle/dilative regime has been studied extensively, its influence on the ductile/compactive regime is much less explored. This paper discusses the anisotropic behavior of a high‐porosity carbonate rock from central Europe (the Maastricht Tuffeau). A set of triaxial tests with concurrent x‐ray tomography has been performed at different confining pressures. The anisotropic characteristics of this rock have been investigated by testing samples cored at different inclinations of the bedding, thus revealing non‐negligible effects of the coring direction on yielding and compaction behavior. Specifically, samples cored perpendicular to bedding display higher strength and longer stages of post‐yielding deformation before manifesting re‐hardening. Despite such alterations of the inelastic response, Digital Image Correlation has revealed that the strain localization mode is independent of the coring direction, thus being primarily affected by the confinement level. To capture the observed interaction between material anisotropy and compaction behavior at the continuum‐scale, an elastoplastic constitutive law has been proposed. For this purpose, a set of tensorial bases has been introduced to replicate how the oriented rock fabric modulates the yielding and plastic flow characteristics of the material. The analyses show that the impact of the coring direction on yield function and plastic flow rule is fundamentally different, thus requiring the use of distinct projection strategies (a strategy here defined heterotopic mapping). The performance of the model, studied through parametric analyses and by calibrating the experimental results, illustrates the improved capability of the proposed constitutive approach when applied to strongly anisotropic porous rocks.

Shahin, Ghassan↗
NASA NTRS1998

Emission Lines and the High Energy Continuum

Quasars show many striking relationships between line and continuum radiation whose origins remain a mystery. FeII, [OIII], Hbeta, and HeII emission line properties correlate with high energy continuum properties such as the relative strength of X-ray emission, and X-ray continuum slope. At the same time, the shape of the high energy continuum may vary with luminosity. An important tool for studying global properties of Quasi Stellar Objects (QSOs) is the co-addition of data for samples of QSOS. We use this to show that X-ray bright (XB) QSOs show stronger emission lines in general, but particularly from the narrow line region. The difference in the [OIII]/Hbeta ratio is particularly striking, and even more so when blended FeII emission is properly subtracted. Weaker narrow forbidden lines ([OII] and NeV) are enhanced by factors of 2 to 3 in both UV and optical XB composite spectra. The physical origin of these diverse and interrelated correlations has yet to be determined. Unfortunately, many physically informative trends intrinsic to QSOs may be masked by dispersion in the data due to either low signal-to-noise or variability. An important tool for studying global properties of QSOs is the co-addition of data for samples of QSOS. We use this to show that X-ray bright (XB) QSOs show stronger emission lines in general, but particularly from the narrow line region. The difference in the [OIII]/Hbeta ratio is particularly striking, and even more so when blended Fell emission is properly subtracted. Weaker narrow forbidden lines ([OII] and NeV) are enhanced by factors of 2 to 3 in both UV and optical XB composite spectra. We describe a large-scale effort now underway to probe these effects in large samples, using both data and analysis as homogeneous as possible. Using an HST FOS Atlas of QSO spectra, with primary comparison to ROSAT PSPC spectral constraints, we will model the Big Blue Bump, its relationship to luminosity and QSO type, and we will analyze and contrast line emission and UV/X-ray continuum properties. Absorption of the continuum near the broad emission line region may play a profound role, which we will be able to constrain by direct analysis of observed UV/X-ray spectral absorption.

Green, Paul↗
DOE OSTI2024

Development and application of hybrid AIMD/cDFT simulations for atomic-to-mesoscale chemistry

Many important chemical processes involve reactivity and dynamics in complex solutions. Gaining a fundamental understanding of these reaction mechanisms is a challenging goal that requires advanced computational and experimental approaches. However, important techniques such as molecular simulation have limitations in terms of scales of time, length, and system complexity. Furthermore, among the currently available solvation models, there are very few designed to describe the interaction between the molecular scale and the mesoscale. To help address this challenge, here, we establish a novel hybrid approach that couples first-principles plane-wave density functional theory with classical density functional theory (cDFT). In this approach, a region of interest described by ab initio molecular dynamics (AIMD) interacts with the surrounding medium described using cDFT to arrive at a self-consistent ground state. cDFT is a robust but efficient mesoscopic approach to accurate thermodynamics of bulk electrolyte solutions over a wide concentration range (up to 2M concentrations). Benchmarking against commonly used continuum models of solvation, such as SMD, as well as experiments, demonstrates that our hybrid AIMD–cDFT method is able to produce reasonable solvation energies for a variety of molecules and ions. With this model, we also examined the solvent effects on a prototype S N 2 reaction of the nucleophilic attack of a chloride ion on methyl chloride in the solution. The resulting reaction pathway profile and the solution phase barrier agree well with experiment, showing that our AIMD/cDFT hybrid approach can provide insight into the specific role of the solvent on the reaction coordinate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Analysis of bipolar membranes for electrochemical CO 2 capture from air and oceanwater

Carbon dioxide (CO 2 ) must be removed from the atmosphere to mitigate the negative effects of climate change. However, the most scalable methods for removing CO 2 from the air require heat from fossil-fuel combustion to produce pure CO 2 and continuously regenerate the sorbent. Bipolar-membrane electrodialysis (BPM-ED) is a promising technology that uses renewable electricity to dissociate water into acid and base to regenerate bicarbonate-based CO 2 capture solutions, such as those used in chemical loops of direct-air-capture (DAC) processes, and in direct-ocean capture (DOC) to promote atmospheric CO 2 drawdown via decarbonization of the shallow ocean. In this study, we develop an experimentally validated 1D model for the electrochemical regeneration of CO 2 from bicarbonate-based carbon capture solutions and seawater using BPM-ED. For DAC, our experimental and computational results demonstrate that pH swings induced by BPM water dissociation drive the formation of CO 2 at the cation-exchange layer|catholyte interface with energy-intensities of less than 150 kJ mol -1 . However, high rates of bubble formation increase energy intensity at current densities >100 mA cm -2 . Correspondingly, accelerating water dissociation catalysis and enacting bubble removal could enable CO 2 recovery at energy intensities <100 kJ mol -1 and current densities >100 mA cm -2 . For DOC, mass transport limitations associated with low carbon concentrations in oceanwater suggest that DOC is best suited for clean production of acid and base usable in downstream processes. Further, these results provide design principles for industrial-scale CO 2 recovery using BPM-ED.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1975

High-energy galactic gamma radiation from cosmic rays concentrated in spiral arms

A model for the emission of high-energy (exceeding 100 Mev) gamma-rays from the galactic disk has been developed and compared with recent SAS-2 observations. In the calculation, it is assumed that (1) the high energy galactic gamma-rays result primarily from the interaction of cosmic rays with galactic matter, (2) the cosmic-ray density is proportional to the matter density on the scale of galactic arms, and (3) the matter in the Galaxy is distributed in a spiral pattern consistent with density-wave theory and experimental data on the matter distribution that is available, including the 21-cm H I line emission, continuum emission from H II regions, and data currently being used to estimate the H2 density. The calculated galactic-longitude distribution of gamma rays is in good agreement with the SAS-2 observations in relative shape and absolute flux. As a corollary, the nonuniform cosmic-ray distribution of this model tends to support the galactic origin of the fraction of cosmic rays which is important in the production of high-energy photons. Modifications of the basic model show that the gamma-ray flux is relatively sensitive to large variations of the assumed distribution of molecular hydrogen in the Galaxy.

Bignami, G. F.↗
DOE OSTI2024

Data-driven nonlocal model for fragmentation in the crushing of solids

A technique is proposed for reproducing particle size distributions in three-dimensional simulations of the crushing and comminution of solid materials. The method is designed to produce realistic distributions over a wide range of loading conditions, especially for small fragments. In contrast to most existing methods, the new model does not explicitly treat the small-scale process of fracture. Instead, it uses measured fragment distributions from laboratory tests as the basic material property that is incorporated into the algorithm, providing a data-driven approach. The algorithm is implemented within a nonlocal peridynamic solver, which simulates the underlying continuum mechanics and contact interactions between fragments after they are formed. Finally, the technique is illustrated in reproducing fragmentation data from drop weight testing on sandstone samples.

58 GEOSCIENCES↗
NASA NTRS1988

R Aquarii - The large-scale optical nebula and the Mira variable position

The R Aquarii symbiotic star system is surrounded by a large-scale optical nebula. Observations of the nebular forbidden O III structure are presented and its morphological significance are discussed in context with previously observed small-scale radio-continuum features, which may be related. It is suggested that a precessing accretion disk may explain the global features of both the large-scale optical emission and the small-scale radio emission. Moreover, an accurate position has been determined of the system's Mira, which suggests that a recent theoretical model, yielding an egg-shaped central H II region for symbiotic systems with certain physical parameters, may apply to R Aquarii. The optical position of the 387 d period Mira variable is consistent with previous findings in the radio, that SiO maser emission is far removed from the Mira photosphere.

Michalitsianos, A. G.↗
NASA NTRS1993

One-parameter scaling and exponential-sum fitting for water vapor and CO2 infrared transmission functions

A medium-sized band model for water vapor and CO2 absorption is developed using the one-parameter scaling approximation. The infrared spectrum is divided into 10 bands. The Planck-weighted diffuse transmittance is reduced to a function dependent only upon the scaled absorber amount and fit by an exponential sum. By selecting specific sets of absorption coefficients for exponential-sum fitting, computations of fluxes and cooling rate are made very fast. Compared to a broadband model, the accuracy, speed, and versatility are all enhanced. With absorption due to water vapor line, continuum, CO2 as well as O3 included, the parameterization introduces an error of less than 1.5 W/sq m in fluxes and less than 0.15 C/day in the tropospheric and lower stratospheric cooling rates.

Chou, Ming-Dah↗
DOE OSTI2024

Two-Fluid and Discrete Element Modeling of a Parallel Plate Fluidized Bed Heat Exchanger for Concentrating Solar Power

A novel high-temperature particle solar receiver is developed using a light trapping planar cavity configuration. As particles fall through the cavity, the concentrated solar radiation warms the boundaries of the receiver and in turn heats the particles. Particles flow through the system, forming a fluidized bed at the lower section, leaving the system from the bottom at a constant flowrate. Air is introduced to the system as the fluidizing medium to improve particle heat transfer and mixing. A laboratory scale cavity receiver is built by collaborators at the Colorado School of Mines and their data are used for model validation. In this experimental setup, near IR quartz lamp is used to provide flux to the vertical wall of the heat exchanger. The system is modeled using the discrete element method and a continuum two-fluid method. The computational model matches the experimental system size and the particle size distribution is assumed monodisperse. A new continuum conduction model that accounts for the effects of solid concentration is implemented, and the heat flux boundary condition matches the experimental setup. Radiative heat transfer is estimated using a widely used correlation during the post-processing step to determine an overall heat transfer coefficient. The model is validated against testing data and achieves less than 30% discrepancy and a heat transfer coefficient greater than 1000 W/m2 K.

concentrating solar power↗
NASA NTRS1980

Effects of granular convection in the response of C I 5380 A to solar luminosity variations

The response of the weak solar photospheric neutral carbon line at 5380.3 A to percolations of photospheric granulation and the five-minute solar oscillations is investigated in order to calibrate the sensitivity of the line to temporal variations in solar luminosity. Line strength variations and simultaneous continuum variations in two granular regions were observed at 30 sec intervals using a 25-cm coude spectrograph. The response of line equivalent width to continuum intensity variations is found to be essentially uniform at time scales ranging from 5 min to 2 hr independently of whether the variations arise from granular convection or velocity field oscillations. The extent to which line strength varies with luminosity (sensitivity) is observed to be significantly smaller than estimates based on models of the perturbed Harvard-Smithsonian Reference Atmosphere of Gingerich et al. (1970), and it is proposed that the structure of the solar granulation is a major factor determining local luminosity variations and line sensitivity.

Lindsey, C. A.↗
DOE OSTI2025

Forecasting the Ly-𝛼 forest × CMB lensing bispectrum from ACT, SO, S4, and DESI

We forecast the sensitivity of future correlations between cosmic microwave background (CMB) lensing and the Lyman-𝛼 forest power spectrum. This squeezed-limit bispectrum probes the connection between the Lyman-𝛼 transmission and the underlying large-scale matter density field. We recover the measured signal-to-noise (SNR) ratio obtained with Planck × BOSS, and forecast a SNR of 10.3, 14.8 and 20.2 for DESI combined with ACT, SO, and CMB-S4, respectively. For DESI and SO/CMB-S4, the correlation should be detectable at SNR ≥ 5 in 5 redshift bins, useful for distinguishing our signal from several contaminants. Indeed, our forecast is affected by large theoretical uncertainties in the current modeling of the signal and its contaminants, such as continuum misestimation bias or damped-Lyman-𝛼 absorbers. Quantifying these more accurately will be crucial to enable a reliable cosmological interpretation of this observable in future measurements. We attempt to enumerate the features required in future Lyman-𝛼 forest simulations required to do so.

Cosmic microwave background↗
DOE OSTI2021

Predicting Fluid Flow Regime, Permeability, and Diffusivity in Mudrocks from Multiscale Pore Characterisation

In geoenergy applications, mudrocks prevent fluids to leak from temporary (H 2 , CH 4 ) or permanent (CO 2 , radioactive waste) storage/disposal sites and serve as a source and reservoir for unconventional oil and gas. Understanding transport properties integrated with dominant fluid flow mechanisms in mudrocks is essential to better predict the performance of mudrocks within these applications. In this study, small-angle neutron scattering (SANS) experiments were conducted on 71 samples from 13 different sets of mudrocks across the globe to capture the pore structure of nearly the full pore size spectrum (2 nm–5 μm). We develop fractal models to predict transport properties (permeability and diffusivity) based on the SANS-derived pore size distributions. The results indicate that transport phenomena in mudrocks are intrinsically pore size-dependent. Depending on hydrostatic pore pressures, transition flow develops in micropores, slip flow in meso- and macropores, and continuum flow in larger macropores. Fluid flow regimes progress towards larger pore sizes during reservoir depletion or smaller pore sizes during fluid storage, so when pressure is decreased or increased, respectively. Capturing the heterogeneity of mudrocks by considering fractal dimension and tortuosity fractal dimension for defined pore size ranges, fractal models integrate apparent permeability with slip flow, Darcy permeability with continuum flow, and gas diffusivity with diffusion flow in the matrix. This new model of pore size-dependent transport and integrated transport properties using fractal models yields a systematic approach that can also inform multiscale multi-physics models to better understand fluid flow and transport phenomena in mudrocks on the reservoir and basin scale.

36 MATERIALS SCIENCE↗