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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 793 records · Page 44
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

On the Prospect of Chemically Transferable Coarse-Grained Electronic Models for Soft Materials

Electronic coarse-graining (ECG) methods predict quantum-mechanical electronic properties directly from coarse-grained (CG) molecular configurations, enabling electronic predictions at mesoscale length scales. Here, we present a diagnostic assessment of the feasibility of chemically transferable ECG models across a broad polymer-relevant chemical space using all-atom, united-atom, and Martini-scale representations. While high-resolution ECG models achieve near-quantitative accuracy, we show that chemically transferable ECG at the Martini resolution fails because the CG force field does not sample the same configurational distribution of local molecular structure as that underlying the DFT-parameterized ECG model. We demonstrate that our proposed Element-Count-Label (ECL) representation, which augments Martini beads with explicit stoichiometric data, significantly improves chemical generalization across diverse polymer chemistries. However, we find that even with improved chemical resolution, the model cannot recover electronic property distributions that are absent from the configurational space sampled by the CG force field. These results demonstrate that chemically transferable ECG requires future Martini-like force fields to explicitly preserve quantum chemistry–compatible local molecular structure in addition to thermodynamic and structural fidelity.

Kidder, Katherine M [Department of Chemistry; Univ↗
DOE OSTI2021

Towards Realistic Models of Heterogeneous Catalysis: Simulations of Oxidation Catalysis from First Principles

Among the most significant developments in heterogeneous catalysis in the last 20 years is the emergence of microkinetic models, often parameterized from density functional theory (DFT) calculations, used to quantify observed catalyst performance and to guide the discovery of new catalytic materials. While DFT directly reports binding energies and elementary step activation energies, the free energies that enter into microkinetic models must be computed from additional approximations. Frequently these free energy approximations assume ideal behavior—that adsorbates do not interact with one another, or that adsorbates are immobile or vibrate harmonically about a binding site. These assumptions can and do have an impact on predicted catalyst performance and potentially even on predicted trends. Our work relates to three categories of non-idealities, explored in the context of nitrogen oxidation and reduction catalysis on metal surfaces. One component relates to adsorbate translational free energy, the contribution least well described by conventional models, in which we develop modeling approaches that improve accuracy with limited increase in computational expense. A second component relates adsorbate-adsorbate interactions, in which we develop benchmark on-lattice interaction models and compare kinetic predictions with conventional mean-field models, in an effort to develop more robust coverage-dependent mean field modeling approaches. The last relates the most fundamental assumption of all—that of energy equipartition—in an effort to rationalize and guide plasma-enhanced catalysis.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2019

Microkinetic modeling of aqueous phase biomass conversion: Application to ethylene glycol reforming

In this communication, we develop automatically a reaction network for ethylene glycol reforming on Pt. We employ a recently introduced group additivity scheme for estimation of thermochemistry over metal catalysts in vapor phase and in solution along with Brønsted-Evans-Polanyi (BEP) relations for vapor phase kinetics to parameterize microkinetic models for vapor and aqueous phases. Unlike vapor-phase reforming, we show that solvent occupies a significant fraction of surface sites and by doing this, it shifts the water-gas shift reaction to CO2 and H2 and avoids poisoning of the catalyst by CO. The model is found to be in reasonable agreement with the experimental data.

bio-inspired↗
NASA NTRS1994

A Coupled Soil-Atmosphere Model of H2O2 on Mars

The Viking Gas Chromatograph Mass Spectrometer failed to detect organic compounds on Mars, and both the Viking Labeled Release and the Viking Gas Exchange experiments indicated a reactive soil surface. These results have led to the widespread belief that there are oxidants in the martian soil. Since H2O2 is produced by photochemical processes in the atmosphere of Mars, and has been shown in the laboratory to reproduce closely the Viking LR results, it is a likely candidate for a martian soil oxidant. Here, we report on the results of a coupled soil/atmosphere transport model for H202 on Mars. Upon diffusing into the soil, its concentration is determined by the extent to which it is adsorbed and by the rate at which it is catalytically destroyed. An analytical model for calculating the distribution of H202 in the martian atmosphere and soil is developed. The concentration of H202 in the soil is shown to go to zero at a finite depth, a consequence of the nonlinear soil diffusion equation. The model is parameterized in terms of an unknown quantity, the lifetime of H202 against heterogeneous catalytic destruction in the soil. Calculated concentrations are compared with a H202 concentration of 30 nmoles/cu cm, inferred from the Viking Labeled Release experiment. A significant result of this model is that for a wide range of H202 lifetimes (up to 105 years), the extinction depth was found to be less than 3 m. The maximum possible concentration in the top 4 cm is calculated to be approx. 240 nmoles/cu cm, achieved with lifetimes of greater than 1000 years. Concentrations higher than 30 nmoles/cu cm require lifetimes of greater than 4.3 terrestrial years. For a wide range of H202 lifetimes, it was found that the atmospheric concentration is only weakly coupled with soil loss processes. Losses to the soil become significant only when lifetimes are less than a few hours. If there are depths below which H202 is not transported, it is plausible that organic compounds, protected from an oxidizing environment, may still exist. They would have been deposited by meteors, or be the organic remains of past life.

Bullock, Mark A.↗
DOE OSTI2021

Predicting Hugoniot equation of state in erythritol with ab initio and reactive molecular dynamics

Erythritol has been proposed as an inert surrogate for developing theoretical and computational models to study aging in energetic materials. In this work, we present a comparison of mechanical and shock properties of erythritol computed using the ReaxFF reactive force field and from ab initio calculations employing density functional theory (DFT). We screened eight different ReaxFF parameterizations, of which the CHO parameters developed for hydrocarbon oxidation provide the most accurate predictions of mechanical properties and the crystal structure of erythritol. Further validation of the applicability of this ReaxFF parameterization for modeling erythritol is demonstrated by comparing predictions of the elastic constants, crystal structure, vibrational density of states, and Hugoniot curves against DFT calculations. The ReaxFF predictions are in close agreement with the DFT simulations for the elastic constants and shock Hugoniot when the crystal is loaded along its c axis but show as much as 30% disagreement in the elastic constants in the ab plane and 12% difference in shock pressures when shocked along the a or b crystal axes. Last, we compare thermomechanical properties predicted from classical molecular dynamics with those calculated using the quasi-harmonic approximation and show that quantum mechanical effects produce large discrepancies in the computed values of heat capacity and thermal expansion coefficients compared with classical assumptions. Combining classical molecular dynamics predictions of mechanical behavior with phonon-based calculations of thermal behaviors, we show that predicted shock-induced temperatures for pressures up to 6.5 GPa do not exceed the pressure-dependent melting point of erythritol.

Hu, Jing↗
DOE OSTI2020

Experimental protocol for sea level projections from ISMIP6 stand-alone ice sheet models

Projection of the contribution of ice sheets to sea level change as part of the Coupled Model Intercomparison Project Phase 6 (CMIP6) takes the form of simulations from coupled ice sheet–climate models and stand-alone ice sheet models, overseen by the Ice Sheet Model Intercomparison Project for CMIP6 (ISMIP6). This paper describes the experimental setup for process-based sea level change projections to be performed with stand-alone Greenland and Antarctic ice sheet models in the context of ISMIP6. The ISMIP6 protocol relies on a suite of polar atmospheric and oceanic CMIP-based forcing for ice sheet models, in order to explore the uncertainty in projected sea level change due to future emissions scenarios, CMIP models, ice sheet models, and parameterizations for ice–ocean interactions. We describe here the approach taken for defining the suite of ISMIP6 stand-alone ice sheet simulations, document the experimental framework and implementation, and present an overview of the ISMIP6 forcing to be used by participating ice sheet modeling groups.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2008

A Goddard Multi-Scale Modeling System with Unified Physics

Numerical cloud resolving models (CRMs), which are based the non-hydrostatic equations of motion, have been extensively applied to cloud-scale and mesoscale processes during the past four decades. Recent GEWEX Cloud System Study (GCSS) model comparison projects have indicated that CRMs agree with observations in simulating various types of clouds and cloud systems from different geographic locations. Cloud resolving models now provide statistical information useful for developing more realistic physically based parameterizations for climate models and numerical weather prediction models. It is also expected that Numerical Weather Prediction (NWP) and regional scale model can be run in grid size similar to cloud resolving model through nesting technique. Current and future NASA satellite programs can provide cloud, precipitation, aerosol and other data at very fine spatial and temporal scales. It requires a coupled global circulation model (GCM) and cloud-scale model (termed a szrper-parameterization or multi-scale modeling -framework, MMF) to use these satellite data to improve the understanding of the physical processes that are responsible for the variation in global and regional climate and hydrological systems. The use of a GCM will enable global coverage, and the use of a CRM will allow for better and more sophisticated physical parameterization. NASA satellite and field campaign can provide initial conditions as well as validation through utilizing the Earth Satellite simulators. At Goddard, we have developed a multi-scale modeling system with unified physics. The modeling system consists a coupled GCM-CRM (or MMF); a state-of-the-art weather research forecast model (WRF) and a cloud-resolving model (Goddard Cumulus Ensemble model). In these models, the same microphysical schemes (2ICE, several 3ICE), radiation (including explicitly calculated cloud optical properties), and surface models are applied. In addition, a comprehensive unified Earth Satellite simulator has been developed at GSFC, which is designed to fully utilize the multi-scale modeling system. A brief review of the multi-scale modeling system with unified physics/simulator and examples is presented in this article.

Tao, W.K.↗
DOE OSTI2017

Improved physiologically based pharmacokinetic model for oral exposures to chromium in mice, rats, and humans to address temporal variation and sensitive populations

A physiologically based pharmacokinetic (PBPK) model for hexavalent chromium [Cr(VI)] in mice, rats, and humans developed previously (Kirman et al., 2012, 2013), was updated to reflect an improved understanding of the toxicokinetics of the gastrointestinal tract following oral exposures. Improvements were made to: (1) the reduction model, which describes the pH-dependent reduction of Cr(VI) to Cr(III) in the gastrointestinal tract under both fasted and fed states; (2) drinking water pattern simulations, to better describe dosimetry in rodents under the conditions of the NTP cancer bioassay; and (3) parameterize the model to characterize potentially sensitive human populations. Important species differences, sources of non-linear toxicokinetics, and human variation are identified and discussed within the context of human health risk assessment. - Highlights: • An improved version of the PBPK model for Cr(VI) toxicokinetics was developed. • The model incorporates data collected to fill important data gaps. • Model predictions for specific age groups and sensitive subpopulations are provided. • Implications to human health risk assessment are discussed.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Evaluating the Future of Lightning in Cloud‐Resolving Models

Abstract Two proxies for lightning predict very different responses to global warming: the CAPE times precipitation proxy predicts a large increase in lightning over both the continental United States and the tropical oceans, while the ice flux proxy predicts a small increase over the United States and a decrease over the tropical oceans. To date, however, these proxies have been studied only in global climate models with parameterized convection. Here, cloud‐resolving simulations are used to assess their predictions of future lightning rates. Over the United States, all proxies predict a large increase in the lightning rate in the range of 8–16%/K. On the other hand, in the tropics as modeled by radiative convective equilibrium, half of the proxies predict an increase (of 5–12%/K), while the other half predict a decrease (of 1–4%/K). The reasons for the different responses of these proxies is explored, but it remains unclear which proxy is best suited to predicting future lightning rates.

Romps, David M.↗
DOE OSTI2016

Plant traits, productivity, biomass and soil properties from forest sites in the Pacific Northwest, 1999–2014

Plant trait measurements are needed for evaluating ecological responses to environmental conditions and for ecosystem process model development, parameterization, and testing. Here, we present a standardized dataset integrating measurements from projects conducted by the Terrestrial Ecosystem Research and Regional Analysis- Pacific Northwest (TERRA-PNW) research group between 1999 and 2014 across Oregon and Northern California, where measurements were collected for scaling and modeling regional terrestrial carbon processes with models such as Biome-BGC and the Community Land Model. The dataset contains measurements of specific leaf area, leaf longevity, leaf carbon and nitrogen for 35 tree and shrub species derived from more than 1,200 branch samples collected from over 200 forest plots, including several AmeriFlux sites. The dataset also contains plot-level measurements of forest composition, structure (e.g., tree biomass), and productivity, as well as measurements of soil structure (e.g., bulk density) and chemistry (e.g., carbon). Publically-archiving regional datasets of standardized, co-located, and geo-referenced plant trait measurements will advance the ability of earth system models to capture species-level climate sensitivity at regional to global scales.

09 BIOMASS FUELS↗
NASA NTRS2012

Satellite Detection of Orographic Gravity-wave Activity in the Winter Subtropical Stratosphere over Australia and Africa

Orographic gravity-wave (OGW) parameterizations in models produce waves over subtropical mountain ranges in Australia and Africa that propagate into the stratosphere during austral winter and deposit momentum, affecting weather and climate. Satellite sensors have measured stratospheric GWs for over a decade, yet find no evidence of these waves. So are parameterizations failing here? Here we argue that the short wavelengths of subtropical OGWs place them near or below the detection limits of satellite sensors. To test this hypothesis, we reanalyze nine years of stratospheric radiances from the Atmospheric Infrared Sounder (AIRS) on NASA's Aqua satellite during austral winter, applying new averaging techniques to maximize signal-to-noise and improve thresholds for OGW detection. Deep climatological enhancements in stratospheric OGW variance over specific mountain ranges in Australia and southern Africa are revealed for the first time, which exhibit temporal and vertical variations consistent with predicted OGW responses to varying background winds.

Australia and Africa↗
DOE OSTI2022

Thermodynamic modeling of MDEA(aq)-NH 3 (aq)-K 2 CO 3 (aq)-CO 2 (aq) using the Extended UNIQUAC model

Here, the development of advanced processes for carbon dioxide capture requires reliable thermodynamic models to ensure accurate process design. This work presents an optimized parameter set of the Extended UNIQUAC model for advanced mixed solvent solutions containing CO 2 -MDEA-NH 3 -K 2 CO 3 in water. The model was parameterized using vapor–liquid equilibrium, pure component saturation pressure, excess enthalpy, heat of absorption, molar heat capacity, apparent molar heat capacity, and solid–liquid equilibrium. These thermal and equilibrium properties cover temperatures between 253.6 K to 600 K and pressures up to 75.6 bar. The current model represents an extension of previous versions that were suitable for modeling aqueous NH 3 and K 2 CO 3 solutions. This parametrization accounts for molecular interactions between MDEA and these two components, which allows for the design of advanced capture processes. This paper demonstrates that the new model parameters are valid within the range of operational conditions typically found in CO 2 capture processes.

42 ENGINEERING↗
DOE OSTI2020

A long short-term memory embedding for hybrid uplifted reduced order models

In this paper, we introduce an uplifted reduced order modeling (UROM) approach through the integration of standard projection based methods with long short-term memory (LSTM) embedding. Our approach has three modeling layers or components. In the first layer, we utilize an intrusive projection approach to model dynamics represented by the largest modes. The second layer consists of an LSTM model to account for residuals beyond this truncation. This closure layer refers to the process of including the residual effect of the discarded modes into the dynamics of the largest scales. However, the feasibility of generating a low rank approximation tails off for higher Kolmogorov n -width systems due to the underlying nonlinear processes. The third uplifting layer, called super-resolution, addresses this limited representation issue by expanding the span into a larger number of modes utilizing the versatility of LSTM. Therefore, our model integrates a physics-based projection model with a memory embedded LSTM closure and an LSTM based super-resolution model. In several applications, we exploit the use of Grassmann manifold to construct UROM for unseen conditions. We performed numerical experiments by using the Burgers and Navier-Stokes equations with quadratic nonlinearity. Finally, our results show robustness of the proposed approach in building reduced order models for parameterized systems and confirm the improved trade-off between accuracy and efficiency.

42 ENGINEERING↗
DOE OSTI2015

Representing northern peatland microtopography and hydrology within the Community Land Model

Predictive understanding of northern peatland hydrology is a necessary precursor to understanding the fate of massive carbon stores in these systems under the influence of present and future climate change. Current models have begun to address microtopographic controls on peatland hydrology, but none have included a prognostic calculation of peatland water table depth for a vegetated wetland, independent of prescribed regional water tables. We introduce here a new configuration of the Community Land Model (CLM) which includes a fully prognostic water table calculation for a vegetated peatland. Our structural and process changes to CLM focus on modifications needed to represent the hydrologic cycle of bogs environment with perched water tables, as well as distinct hydrologic dynamics and vegetation communities of the raised hummock and sunken hollow microtopography characteristic of peatland bogs. The modified model was parameterized and independently evaluated against observations from an ombrotrophic raised-dome bog in northern Minnesota (S1-Bog), the site for the Spruce and Peatland Responses Under Climatic and Environmental Change experiment (SPRUCE). Simulated water table levels compared well with site-level observations. The new model predicts hydrologic changes in response to planned warming at the SPRUCE site. At present, standing water is commonly observed in bog hollows after large rainfall events during the growing season, but simulations suggest a sharp decrease in water table levels due to increased evapotranspiration under the most extreme warming level, nearly eliminating the occurrence of standing water in the growing season. Simulated soil energy balance was strongly influenced by reduced winter snowpack under warming simulations, with the warming influence on soil temperature partly offset by the loss of insulating snowpack in early and late winter. Furthermore, the new model provides improved predictive capacity for seasonal hydrological dynamics in northern peatlands, and provides a useful foundation for investigation of northern peatland carbon exchange.

58 GEOSCIENCES↗
DOE OSTI2015

Representing northern peatland microtopography and hydrology within the Community Land Model

Predictive understanding of northern peatland hydrology is a necessary precursor to understanding the fate of massive carbon stores in these systems under the influence of present and future climate change. Current models have begun to address microtopographic controls on peatland hydrology, but none have included a prognostic calculation of peatland water table depth for a vegetated wetland, independent of prescribed regional water tables. We introduce here a new configuration of the Community Land Model (CLM) which includes a fully prognostic water table calculation for a vegetated peatland. Our structural and process changes to CLM focus on modifications needed to represent the hydrologic cycle of bogs environment with perched water tables, as well as distinct hydrologic dynamics and vegetation communities of the raised hummock and sunken hollow microtopography characteristic of peatland bogs. The modified model was parameterized and independently evaluated against observations from an ombrotrophic raised-dome bog in northern Minnesota (S1-Bog), the site for the Spruce and Peatland Responses Under Climatic and Environmental Change experiment (SPRUCE). Simulated water table levels compared well with site-level observations. The new model predicts significant hydrologic changes in response to planned warming at the SPRUCE site. At present, standing water is commonly observed in bog hollows after large rainfall events during the growing season, but simulations suggest a sharp decrease in water table levels due to increased evapotranspiration under the most extreme warming level, nearly eliminating the occurrence of standing water in the growing season. Simulated soil energy balance was strongly influenced by reduced winter snowpack under warming simulations, with the warming influence on soil temperature partly offset by the loss of insulating snowpack in early and late winter. The new model provides improved predictive capacity for seasonal hydrological dynamics in northern peatlands, and provides a useful foundation for investigation of northern peatland carbon exchange.

58 GEOSCIENCES↗
NASA NTRS2012

An Empirical Temperature Variance Source Model in Heated Jets

An acoustic analogy approach is implemented that models the sources of jet noise in heated jets. The equivalent sources of turbulent mixing noise are recognized as the differences between the fluctuating and Favre-averaged Reynolds stresses and enthalpy fluxes. While in a conventional acoustic analogy only Reynolds stress components are scrutinized for their noise generation properties, it is now accepted that a comprehensive source model should include the additional entropy source term. Following Goldstein s generalized acoustic analogy, the set of Euler equations are divided into two sets of equations that govern a non-radiating base flow plus its residual components. When the base flow is considered as a locally parallel mean flow, the residual equations may be rearranged to form an inhomogeneous third-order wave equation. A general solution is written subsequently using a Green s function method while all non-linear terms are treated as the equivalent sources of aerodynamic sound and are modeled accordingly. In a previous study, a specialized Reynolds-averaged Navier-Stokes (RANS) solver was implemented to compute the variance of thermal fluctuations that determine the enthalpy flux source strength. The main objective here is to present an empirical model capable of providing a reasonable estimate of the stagnation temperature variance in a jet. Such a model is parameterized as a function of the mean stagnation temperature gradient in the jet, and is evaluated using commonly available RANS solvers. The ensuing thermal source distribution is compared with measurements as well as computational result from a dedicated RANS solver that employs an enthalpy variance and dissipation rate model. Turbulent mixing noise predictions are presented for a wide range of jet temperature ratios from 1.0 to 3.20.

Khavaran, Abbas↗
DOE OSTI2014

Neutron star masses and radii from quiescent low-mass x-ray binaries

We perform a systematic analysis of neutron star radius constraints from five quiescent low-mass X-ray binaries and examine how they depend on measurements of their distances and amounts of intervening absorbing material, as well as their assumed atmospheric compositions. We construct and calibrate to published results a semi-analytic model of the neutron star atmosphere which approximates these effects for the predicted masses and radii. Starting from mass and radius probability distributions established from hydrogen-atmosphere spectral fits of quiescent sources, we apply this model to compute alternate sets of probability distributions. We perform Bayesian analyses to estimate neutron star mass-radius curves and equation of state (EOS) parameters that best-fit each set of distributions, assuming the existence of a known low-density neutron star crustal EOS, a simple model for the high-density EOS, causality, and the observation that the neutron star maximum mass exceeds 2 M {sub ☉}. We compute the posterior probabilities for each set of distance measurements and assumptions about absorption and composition. We find that, within the context of our assumptions and our parameterized EOS models, some absorption models are disfavored. We find that neutron stars composed of hadrons are favored relative to those with exotic matter with strong phase transitions. In addition, models in which all five stars have hydrogen atmospheres are found to be weakly disfavored. Our most likely models predict neutron star radii that are consistent with current experimental results concerning the nature of the nucleon-nucleon interaction near the nuclear saturation density.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

ARM data-oriented metrics and diagnostics package for climate model evaluation (ARM-DIAGS-V3) version 3

A Python-based metrics and diagnostics package is currently being developed by the ARM Infrastructure Team at Lawrence Livermore National Laboratory to facilitate the use of long-term high frequency measurements from the ARM program in evaluating the regional climate simulation of clouds, radiation, precipitation, and aerosols. This metrics and diagnostics package computes climatological means of targeted climate model simulation and generates tables and plots for comparing the model simulation with ARM observational data. The CMIP model data sets are also included in the package to enable model inter-comparison as demonstrated in Zhang et al. (2018) and Zhang et al. (2020). The mean of the CMIP model can be served as a reference for individual models. Basic performance metrics are computed to measure the accuracy of mean state and variability of climate models. The evaluated physical quantities include cloud fraction, temperature, relative humidity, cloud liquid water path, total column water vapor, precipitation, sensible and latent heat fluxes, aerosol optical depth, and radiative fluxes, with plan to extend to more fields, such as the evaluation of model simulated aerosol physicochemical properties and cloud microphysics properties. Process-oriented diagnostics focusing on aerosol, cloud, and precipitation-related phenomena are also being developed for the evaluation and development of specific model physical parameterizations. In addition to the Southern Great Plains (SGP), North Slope of Alaska (NSA) and Tropical Western Pacific (TWP) atmospheric observatories in the ARMDIAGS version 2.0, the version 3.0 package have extended to the data collected at the ARM Eastern North Atlantic (ENA) atmospheric observatory and the Observation and Modeling of the Green Ocean Amazon (GOAMAZON) field campaign. The metrics and diagnostics package are currently built upon standard Python libraries and additional Python packages developed by DOE (CDAT). The ARM metrics and diagnostic package is available publicly with the hope that it can serve as an easy entry point for climate modelers to compare their models with ARM data. In this report, we first provide an overview of major metrics in section 2. The input data, which constitutes the core content of the metrics and diagnostics package, is summarized in section 3. A user's guide documenting the workflow/structure of the version 3.0 codes and including step-by-step instruction for running the package is described in section 4.

54 ENVIRONMENTAL SCIENCES↗