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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Interactive multiscale modeling to bridge atomic properties and electrochemical performance in Li-CO 2 battery design

Li-CO 2 batteries are promising energy storage systems due to their high theoretical energy density and CO 2 fixation capability, relying on reversible Li 2 CO 3 /C formation during discharge/charge cycles. Here, we present a multiscale modeling framework integrating Density Functional Theory (DFT), Ab-Initio Molecular Dynamics (AIMD), classical Molecular Dynamics (MD), and Finite Element Analysis (FEA) to investigate atomic and cell-level properties. The considered Li-CO 2 battery consists of a lithium metal anode, an ionic liquid electrolyte, and a carbon cloth cathode with Sb 0.67 Bi 1.33 Te 3 catalyst. DFT and AIMD determined the electrical conductivities of Sb 0.67 Bi 1.33 Te 3 and Li 2 CO 3 using the Kubo–Greenwood formalism and studied the CO 2 reduction mechanism on the cathode catalyst. MD simulations calculated the CO 2 diffusion coefficient, Li + transference number, ionic conductivity, and Li + solvation structure. The FEA model, parameterized with atomistic simulation data, reproduced the available experimental voltage–capacity profile at 1 mA/cm 2 and revealed spatio-temporal variations in Li 2 CO 3 /C deposition, porosity, and CO 2 concentration dependence on discharge rates in the cathode. Accordingly, Li 2 CO 3 can form large and thin film deposits, leading to dispersed and local porosity changes at 0.1 mA/cm 2 and 1 mA/cm 2 , respectively. The capacity decreases exponentially from 81,570 mAh/g at 0.1 mA/cm 2 to 6200 mAh/g at 1 mA/cm 2 , due to pore clogging from excessive discharge product deposition that limits CO 2 transport to the cathode interior. Therefore, the performance of Li-CO 2 batteries can be improved by enhancing CO 2 transport, regulating Li 2 CO 3 deposition, and optimizing cathode architecture.

Battery performance↗
DOE OSTI2026

Thermal loading effects on chalk hydromechanical behavior for nuclear waste disposal

Safe disposal of heat-generating nuclear waste depends on host rock stability under thermal, hydrological, and mechanical stresses. This study investigates the effect of thermal loading on mechanical behavior of the shallowly buried Ghareb formation chalk through triaxial and hydrostatic constant strain rate and creep tests at temperatures up to 100 ˚C and effective pressures up to 20.7 MPa. Experimental results show that thermal loading reduces the elastic moduli of chalk by 50–75%, and a transition occurs above 60 ˚C where creep rates increase rapidly. Water saturation nearly doubles the thermally induced strain compared to dry conditions and strongly decreases material rigidity. Thermal loading also leads to significant pore pressure increases under undrained conditions and leads to reductions in the apparent permeability during drained conditions. Laboratory experimental data were used to parameterize and develop a preliminary constitutive model for predicting future deformation during repository operations in the Ghareb. The strongly coupled effects – mechanical weakening, fluid pressure fluctuations, and permeability modification – demonstrate that elevated repository temperatures will have a pronounced effect on the near field Ghareb behavior during waste disposal operations. The findings indicate that the coupled interactions must be considered in predictive models and repository design to ensure long-term nuclear waste isolation and safety.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Metabolic flux and resource balance in the oleaginous yeast Rhodotorula toruloides

The yeast Rhodotorula toruloides is a promising bioproduction organism due to its high lipid yields and ability to grow on cheap and abundant substrates. Quantitative, systems-level assessment of its metabolic activity is accordingly merited. Resource-balance analysis (RBA) models capture not only reaction stoichiometry but also enzyme requirements for catalysis, providing valuable tools for understanding metabolic trade-offs and optimizing metabolic engineering strategies. Here, in this work, we present systems-level measurements of R. toruloides metabolic flux based on isotope tracing and metabolic flux analysis. In combination with new proteomic measurements, these flux data are used to parameterize a genome-scale resource balance model rtRBA. We find that S. cerevisiae and R. toruloides grow at nearly indistinguishable rates using similar biosynthetic but dramatically different central metabolic programs. R. toruloides consumes one-fifth as much glucose, which it metabolizes primarily via the pentose phosphate pathway and TCA cycle unlike primarily glycolysis in S. cerevisiae . Overall, across these two divergent yeasts, protein abundances aligned more closely than metabolic flux. Resource balance modeling of these metabolic programs predicts superior theoretical yields but lower productivities in R. toruloides than S. cerevisiae for industrial chemicals, highlighting the value of rapid glucose uptake for productivity but respiratory metabolism for yields.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Feasibility of Formulating Ecosystem Biogeochemical Models From Established Physical Rules

Abstract To improve the predictive capability of ecosystem biogeochemical models (EBMs), we discuss the feasibility of formulating biogeochemical processes using physical rules that have underpinned the many successes in computational physics and chemistry. We argue that the currently popular empirically based approaches, such as multiplicative empirical response functions and the law of the minimum, will not lead to EBM formulations that can be continuously refined to incorporate improved mechanistic understanding and empirical observations of biogeochemical processes. Instead, we propose that EBM parameterizations, as a lossy data compression problem, can be better formulated using established physical rules widely used in computational physics and chemistry, and different biogeochemical processes can be more robustly integrated within a reactive‐transport framework. Through several examples, we demonstrate how mathematical representations derived from physical rules can improve understanding of relevant biogeochemical processes and enable more effective communication between modelers, observationalists, and experimentalists regarding essential questions, such as what measurements are needed to meaningfully inform models and how can models generate new process‐level hypotheses to test in empirical studies. Finally, while empirical models with more parameters are often less robust, physical rules‐based models can be more robust and show lower predictive equifinality, stemming from their enhanced consistency in representations of processes, interactions and spatial scaling.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Assessment and Simulation of Particulate Transport for Delivery of Solid Amendments into the Subsurface: FY25 Status Report

For particulate-based amendments to be viable for field-scale remediation at the Hanford Site (e.g., the 200 DV-1 Operable Unit), amendment particles need to be delivered a reasonable distance away from an injection well to provide cost effective in situ treatment. Field-scale particle transport models can estimate spatial deposition of amendment particles in the subsurface, which is critical for developing an overall remediation strategy. However, field-scale particle simulations are currently limited due to insufficient simulation capability and a lack of experimental data to validate and parameterize particle transport models. During this fiscal year, the following progress has been made toward a field-scale particle transport modeling evaluation: (1) in addition to the two particle transport models implemented last FY, four additional particle transport models have been implemented within PFLOTRAN; (2) a Python-based pre-screening tool was finalized, enabling users to quickly estimate the particle radius of influence (ROI) for any given particle-amendment system; and (3) an initial compatibility assessment was completed using both particle transport simulations deployed through the pre-screening tool, in conjunction with general guidelines to (a) identify the most suitable amendment particle sizes for various Hanford sediments and (b) evaluate amendment-delivery fluid compatibility. The preliminary compatibility assessment revealed that for amendment delivery success to the various Hanford target formations, amendment particle sizes will likely need to be smaller than the amendment sizes tested in the DV-1 treatability study. It is recommended that amendment particles be decreased in size, or alternative smaller size amendments be obtained from the manufacture, prior to any further experimental testing. Also, preliminary testing suggests that xanthan gum may be the most broadly compatible delivery fluid. Planned laboratory experiments will be instrumental in validating and refining the PFLOTRAN particulate transport model formulations, ultimately enabling predictive capabilities to facilitate the design of field-scale amendment delivery systems. This work consists of acquiring new theoretical or experimental knowledge. The information associated with this report should not be used as design input or operating parameters without additional qualification.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

A Parametric Reduced-Order Model for Inverter Short-Circuit Response in Protection Studies

This paper presents a reduced-order model (ROM) for grid-following (GFL) inverters that reproduces inverter fault current trajectories, including sub transients, transient, and steady-state phases, across a range of fault types, locations, and pre-fault operating points. . The proposed model is developed by: Constructing the positive- and negative-sequence current with parameterization fitted by large data training and fitting Validating using EMT simulation against EMT full model and demonstrating the ROM's capability to capture fault current magnitude, phase angle, and oscillatory transients. Building a standard EMT simulation platform library component for easy configuration and application.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS1981

An analysis of the effect of hemispheric land-ocean areal distribution upon earth's emitted longwave radiation

Energy balance climate models are used to approximate the global climate based on a zonally-defined land and water area grid. A comparison is made between linear earth-atmosphere-emitted longwave radiation parameterization and a satellite data representation of the same radiation budget available. The satellite data indicate sharp differences between monthly averaged profiles of emitted LW radiation over land and water surfaces in low latitudes, which range from 40 watts/sq m in January, to 9 watts/sq m in May. It is concluded that the linear representation over land and water surfaces which are primarily functions of surface temperature do not characterize the differences in the land/water profiles shown to exist in the Nimbus 6 ERB data.

Stephenson-Graves, D.↗
NASA NTRS1990

Water balance model for Kings Creek

Particular attention is given to the spatial variability that affects the representation of water balance at the catchment scale in the context of macroscale water-balance modeling. Remotely sensed data are employed for parameterization, and the resulting model is developed so that subgrid spatial variability is preserved and therefore influences the grid-scale fluxes of the model. The model permits the quantitative evaluation of the surface-atmospheric interactions related to the large-scale hydrologic water balance.

Wood, Eric F.↗
NASA NTRS1993

Absorption of solar radiation by O2 - Implications for O3 and lifetimes of N2O, CFCl3, and CF2Cl2

An accurate line-by-line model is used to evaluate effects of absorption in the Schumann-Runge bands of O2 on transmission of UV radiation. The model is used to evaluate rates of photolysis for N2O, CFCl3, and CF2Cl2, and to infer global loss rates and instantaneous lifetimes appropriate for 1980. A parameterized version of the line-by-line model enabling rapid evaluation of transmission in the Schumann-Runge region is described. Photochemical calculations employing the parameterization and constrained by data from the Atmospheric Trace Molecule Spectroscopy experiment are used to examine the budget of odd oxygen. Consistent with previous studies, it is shown that photochemical loss of odd oxygen exceeds production by photolysis of O2 for altitudes above 40 km. The imbalance between production and loss is shown to be consistent with a source of odd oxygen proportional to the product of the mixing ratio and photolysis rate of ozone, which suggests that processes involving vibrationally excited O2 may play an important role in production of odd oxygen.

Minschwaner, K.↗
NASA NTRS1996

A Revised Thermosphere for the Mars Global Reference Atmospheric Model (Mars-GRAM Version 3.4)

This report describes the newly-revised model thermosphere for the Mars Global Reference Atmospheric Model (Mars-GRAM, Version 3.4). It also provides descriptions of other changes made to the program since publication of the programmer's guide for Mars-GRAM Version 3.34. The original Mars-GRAM model thermosphere was based on the global-mean model of Stewart. The revised thermosphere is based largely on parameterizations derived from output data from the three-dimensional Mars Thermospheric Global Circulation Model (MTGCM). The new thermospheric model includes revised dependence on the 10.7 cm solar flux for the global means of exospheric temperature, temperature of the base of the thermosphere, and scale height for the thermospheric temperature variations, as well as revised dependence on orbital position for global mean height of the base of the thermosphere. Other features of the new thermospheric model are: (1) realistic variations of temperature and density with latitude and time of day, (2) more realistic wind magnitudes, based on improved estimates of horizontal pressure gradients, and (3) allowance for user-input adjustments to the model values for mean exospheric temperature and for height and temperature at the base of the thermosphere. Other new features of Mars-GRAM 3.4 include: (1) allowance for user-input values of climatic adjustment factors for temperature profiles from the surface to 75 km, and (2) a revised method for computing the sub-solar longitude position in the 'ORBIT' subroutine.

Justus, C. G.↗
NASA NTRS1998

Global Nonlinear Parametric Modeling with Application to F-16 Aerodynamics

A global nonlinear parametric modeling technique is described and demonstrated. The technique uses multivariate orthogonal modeling functions generated from the data to determine nonlinear model structure, then expands each retained modeling function into an ordinary multivariate polynomial. The final model form is a finite multivariate power series expansion for the dependent variable in terms of the independent variables. Partial derivatives of the identified models can be used to assemble globally valid linear parameter varying models. The technique is demonstrated by identifying global nonlinear parametric models for nondimensional aerodynamic force and moment coefficients from a subsonic wind tunnel database for the F-16 fighter aircraft. Results show less than 10% difference between wind tunnel aerodynamic data and the nonlinear parameterized model for a simulated doublet maneuver at moderate angle of attack. Analysis indicated that the global nonlinear parametric models adequately captured the multivariate nonlinear aerodynamic functional dependence.

Morelli, Eugene A.↗
NASA NTRS2001

The Cloudsat Mission and the EOS Constellation: A New Dimension of Space-Based Observation of Clouds and Precipitation

CloudSat is a satellite experiment designed to measure the vertical structure of clouds from space. The expected launch of CloudSat is planned for 2004 and, once launched, CloudSat will orbit in formation as part of a constellation of satellites including NASA's Aqua and Aura satellites, a NASA-CNES lidar satellite (P-C) and a CNES satellite carrying a polarimeter (PARASOL). A unique feature that CloudSat brings to this constellation is the ability to fly a precise orbit enabling the fields of view of the CloudSat radar to be overlapped with the P-C lidar footprint and the other measurements of the EOS constellation. The precision of this overlap creates a unique multi-satellite observing system for studying the atmospheric processes essential to the hydrological cycle. The vertical profile of cloud properties provided by CloudSat fills a critical gap in the investigation of feedback mechanisms linking clouds to climate. Measuring the vertical profile of cloud properties requires a combination of active and passive instruments, and this will be achieved by combining the radar data of CloudSat with active and passive data from other sensors of the constellation. This paper describes the underpinning science, and gives an overview of the mission, and provides some idea of the expected products and anticipated application of these products. Notably, the CloudSat mission is expected to provide new knowledge about global cloudiness, stimulating new areas of research on clouds including data assimilation and cloud parameterization. The mission also provides an important opportunity to demonstrate active sensor technology for future scientific and tactical applications. The CloudSat mission is a partnership between NASA/JPL, the Canadian Space Agency, Colorado State University, the US Air Force, and the US Department of Energy.

Stephens, Graeme L.↗
NASA NTRS1997

Global Nonlinear Parametric Modeling with Application to F-16 Aerodynamics

A global nonlinear parametric modeling technique is described and demonstrated. The technique uses multivariate orthogonal modeling functions generated from the data to determine nonlinear model structure, then expands each retained modeling function into an ordinary multivariate polynomial. The final model form is a finite multivariate power series expansion for the dependent variable in terms of the independent variables. Partial derivatives of the identified models can be used to assemble globally valid linear parameter varying models. The technique is demonstrated by identifying global nonlinear parametric models for nondimensional aerodynamic force and moment coefficients from a subsonic wind tunnel database for the F-16 fighter aircraft. Results show less than 10% difference between wind tunnel aerodynamic data and the nonlinear parameterized model for a simulated doublet maneuver at moderate angle of attack. Analysis indicated that the global nonlinear parametric models adequately captured the multivariate nonlinear aerodynamic functional dependence.

Morelli, Eugene A.↗
NASA NTRS2006

Overview of the Field Phase of the NASA Tropical Cloud Systems and Processes (TCSP)Experiment

The Tropical Cloud Systems and Processes experiment is sponsored by the National Aeronautics and Space Administration (NASA) to investigate characteristics of tropical cyclone genesis, rapid intensification and rainfall using a three-pronged approach that emphasizes satellite information, suborbital observations and numerical model simulations. Research goals include demonstration and assessment of new technology, improvements to numerical model parameterizations, and advancements in data assimilation techniques. The field phase of the experiment was based in Costa Rica during July 2005. A fully instrumented NASA ER-2 high altitude airplane was deployed with Doppler radar, passive microwave instrumentation, lightning and electric field sensors and an airborne simulator of visible and infrared satellite sensors. Other assets brought to TCSP were a low flying uninhabited aerial vehicle, and a surface-based radiosonde network. In partnership with the Intensity Forecasting Experiment of the National Oceanic and Atmospheric Administration (NOAA) Hurricane Research Division, two NOAA P-3 aircraft instrumented with radar, passive microwave, microphysical, and dropsonde instrumentation were also deployed to Costa Rica. The field phase of TCSP was conducted in Costa Rica to take advantage of the geographically compact tropical cyclone genesis region of the Eastern Pacific Ocean near Central America. However, the unusual 2005 hurricane season provided numerous opportunities to sample tropical cyclone development and intensification in the Caribbean Sea and Gulf of Mexico as well. Development of Hurricane Dennis and Tropical Storm Gert were each investigated over several days in addition to Hurricane Emily as it was close to Saffir-Simpson Category 5 intensity. An overview of the characteristics of these storms along with the pregenesis environment of Tropical Storm Eugene in the Eastern Pacific will be presented.

Hood, Robbie E.↗
NASA NTRS2022

The Lithophile Element Budget of Earth’s Core

The relative composition of Earth’s core and mantle were set during core formation. By determining how elements partition between metal and silicate at high pressures and temperatures, measurements of the mantle composition and geophysical observations of the core can be used to understand the mechanisms by which Earth formed. Here we present the results of metal–silicate partitioning experiments for a range of nominally lithophile elements (Al, Ca, K, Mg, O, S, Si, Th, U) and S to 85 GPa and up to 5400 K. With our results and a compilation of literature data, we developed a parameterization for partitioning that accounts for compositional dependencies in both the metal and silicate phases. Using this parameterization in a range of planetary growth models, we find that, in general, lithophile element partitioning into the metallic phase is enhanced at high temperatures. The relative abundances of FeO, SiO2 and MgO in the mantle vary significantly between planetary growth models, and the mantle abundances of these elements can be used to provide important constraints on Earth’s accretion. To match Earth’s core mass and mantle composition, Earth’s building blocks must have been enriched in Fe and depleted in Si compared with CI chondrites. Finally, too little Mg, Si and O are partitioned into the core for precipitation of oxides to be a major source of energy for the geodynamo. In contrast, several ppb of U can be partitioned into the core at high temperatures, and this energy source must be accounted for in thermal evolution models.

dynamo↗
NASA NTRS1993

Scientific goals of the Cooperative Multiscale Experiment (CME)

Mesoscale Convective Systems (MCS) form the focus of CME. Recent developments in global climate models, the urgent need to improve the representation of the physics of convection, radiation, the boundary layer, and orography, and the surge of interest in coupling hydrologic, chemistry, and atmospheric models of various scales, have emphasized the need for a broad interdisciplinary and multi-scale approach to understanding and predicting MCS's and their interactions with processes at other scales. The role of mesoscale systems in the large-scale atmospheric circulation, the representation of organized convection and other mesoscale flux sources in terms of bulk properties, and the mutually consistent treatment of water vapor, clouds, radiation, and precipitation, are all key scientific issues concerning which CME will seek to increase understanding. The manner in which convective, mesoscale, and larger scale processes interact to produce and organize MCS's, the moisture cycling properties of MCS's, and the use of coupled cloud/mesoscale models to better understand these processes, are also major objectives of CME. Particular emphasis will be placed on the multi-scale role of MCS's in the hydrological cycle and in the production and transport of chemical trace constituents. The scientific goals of the CME consist of the following: understand how the large and small scales of motion influence the location, structure, intensity, and life cycles of MCS's; understand processes and conditions that determine the relative roles of balanced (slow manifold) and unbalanced (fast manifold) circulations in the dynamics of MCS's throughout their life cycles; assess the predictability of MCS's and improve the quantitative forecasting of precipitation and severe weather events; quantify the upscale feedback of MCS's to the large-scale environment and determine interrelationships between MCS occurrence and variations in the large-scale flow and surface forcing; provide a data base for initialization and verification of coupled regional, mesoscale/hydrologic, mesoscale/chemistry, and prototype mesoscale/cloud-resolving models for prediction of severe weather, ceilings, and visibility; provide a data base for initialization and validation of cloud-resolving models, and for assisting in the fabrication, calibration, and testing of cloud and MCS parameterization schemes; and provide a data base for validation of four dimensional data assimilation schemes and algorithms for retrieving cloud and state parameters from remote sensing instrumentation.

Cotton, William↗
NASA NTRS2008

AutoBayes Program Synthesis System Users Manual

Program synthesis is the systematic, automatic construction of efficient executable code from high-level declarative specifications. AutoBayes is a fully automatic program synthesis system for the statistical data analysis domain; in particular, it solves parameter estimation problems. It has seen many successful applications at NASA and is currently being used, for example, to analyze simulation results for Orion. The input to AutoBayes is a concise description of a data analysis problem composed of a parameterized statistical model and a goal that is a probability term involving parameters and input data. The output is optimized and fully documented C/C++ code computing the values for those parameters that maximize the probability term. AutoBayes can solve many subproblems symbolically rather than having to rely on numeric approximation algorithms, thus yielding effective, efficient, and compact code. Statistical analysis is faster and more reliable, because effort can be focused on model development and validation rather than manual development of solution algorithms and code.

Schumann, Johann↗
NASA NTRS2006

Exploring the Production of NOx by Lightning and Its Impact on Tropospheric Ozone

Our quantitative understanding of free tropospheric (FT) chemistry is quite poor. State-of-the-art regional air quality models (e.g., US EPA's CMAQ) perform very poorly in simulating FT chemistry, with Uniform ozone around 70 ppb throughout the FT in summer, while ozonesonde data show much higher levels of ozone and much spatial-temporal structure. Such models completely neglect lightning-NOx (LNOx) emissions (the most significant source of NOx in the FT), and also contain large uncertainties in the specifications of intercontinental transport, stratosphere-troposphere exchange (STE) and PBLFT exchange (PFTE). Global air chemistry models include LNOx, but in very crude fashion, with the frequency and distribution of lightning being based on modeled cloud parameters (hence large uncertainty), lightning energetics being assumed to be constant for all flashes (literature value, while in reality there is at least a two-orders of magnitude variability from flash-to-flash), and the production of NOx in the surrounding heated air, per Joule of heating, being assumed to be constant also (literature value, while in fact it is a non-linear function of the dissipated heat and local air density, p). This situation is commonly blamed on paucity of pertinent observational data, but for the USA, there is now a wealth of surface- and satellite-based data of lightning available to permit much improved observation-based estimation of LNOx emissions. In the FT, such NOx has a long residence time, and also the ozone production efficiency from NOx there is considerably higher than in the PBL. It is, therefore, of critical importance in FT chemistry. This paper will describe the approach and data products of an ongoing NSSTC project aimed at a much-improved quantification of not only LNOx production on the scale of continental USA based on local and regional lightning observations, but also of intercontinental transport, STE and PFTE, all in upgraded simulations of tropospheric transport and chemistry. In our approach for LNOx, (a) we utilize continuous observed lightning information from the NLDN ground network and from satellite imagers (OTD and LIS) to quantify lightning frequency and distribution at the spatial-temporal scales of models such as CMAQ; (b) we develop new methodologies to quantify flash-specific lightning energy dissipation as heat (epsilon) using data from the research-grade lightning measurement facility at NASA-KSC, and to parameterize epsilon based on regional lightning monitoring data (ground- and satellite-based); and, (c) we develop a new parameterization of NOx production as a function of epsilon and rho. Based on such observation-based information, we are working to develop a gridded, episodic LNOx emissions inventory for the USA for use in models like CMAQ. We are also developing approaches for global(MOZART)- regional(CMAQ) chemistry coupling to improve intercontinental transport and STE. Finally, we are developing new methodologies for assimilation of satellite-observed (GOES) clouds into meteorological modeling (MM5), to improve PFTE and to optimize co-location of cloud convection and observed lightning. We will incorporate these improvements in CMAQ simulations over the USA to better understand FT processes and chemistry, and its impact on ground-level ozone.

Gillani, Noor↗