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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Machine-learned quantum molecular dynamics calculations of warm dense equation of state and ionic transport coefficients of deuterated water

White dwarf models require accurate equations of state and ionic transport coefficients in the warm dense matter regime, where kinetic theory models and tabulated equations of state are often inaccurate. In this work, spectral-partitioned density functional theory and machine-learned interatomic potentials are combined to perform large-scale, first-principles quantum molecular dynamics simulations of deuterated water (D 2 O) near the principal Hugoniot. This approach retains Kohn-Sham accuracy while achieving orders-of-magnitude speedup, yielding converged equation of state and transport properties over a broad pressure and temperature range. The results reveal the thermodynamic conditions under which ionic transport models for interdiffusivity and shear viscosity converge and identify those in closest agreement with density functional theory benchmarks at temperatures in the warm dense matter regime. The present framework extends first-principles transport calculations to higher temperatures than previously achieved, and provides an efficient, scalable, and general approach for studying transport properties in complex multicomponent mixtures.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Effects of soybean 7S protein on the quality and digestibility of dry rice noodles under twin‐screw extrusion process

Summary Starch and protein are important components of food, the mixed system formed between them (complexes, gels, mixtures, etc.) can improve the physical and chemical properties of starch and protein, and its potential application in the food industry has also attracted widespread attention. In this study, indica rice flour and soybean 7S protein (β‐Conglycinin) were used as the experimental materials to explore the effect of soybean 7S protein addition on the quality and digestibility of rice noodles. Aims to develop rice noodles with high protein and low GI, so that people can take care of their health while satisfying their appetites. The results showed that with the increase of soybean 7S protein addition, the starch digestibility decreased, resulting in the estimated glycaemic index (eGI) and glycaemic load (GL) decreasing. However, the cooking loss rate and breakage rate of rice noodles gradually increased, the water absorption first increased and then decreased, and the taste of rice noodles is acceptable when the 7S protein addition amount is within 9%. The interaction between starch and soybean 7S protein was mediated by weak interactions such as hydrogen bonds and hydrophobic forces indicated by Fourier transform infrared spectroscopy (FTIR) and X‐ray diffraction (XRD).

Qiao, Fan↗
DOE OSTI2023

Dimensionally reduced machine learning model for predicting single component octanol–water partition coefficients

Abstract MF-LOGP, a new method for determining a single component octanol–water partition coefficients ( $$LogP$$ LogP ) is presented which uses molecular formula as the only input. Octanol–water partition coefficients are useful in many applications, ranging from environmental fate and drug delivery. Currently, partition coefficients are either experimentally measured or predicted as a function of structural fragments, topological descriptors, or thermodynamic properties known or calculated from precise molecular structures. The MF-LOGP method presented here differs from classical methods as it does not require any structural information and uses molecular formula as the sole model input. MF-LOGP is therefore useful for situations in which the structure is unknown or where the use of a low dimensional, easily automatable, and computationally inexpensive calculations is required. MF-LOGP is a random forest algorithm that is trained and tested on 15,377 data points, using 10 features derived from the molecular formula to make $$LogP$$ LogP predictions. Using an independent validation set of 2713 data points, MF-LOGP was found to have an average $$RMSE$$ RMSE = 0.77 ± 0.007, $$MAE$$ MAE = 0.52 ± 0.003, and $${R}^{2}$$ R 2 = 0.83 ± 0.003. This performance fell within the spectrum of performances reported in the published literature for conventional higher dimensional models ( $$RMSE$$ RMSE = 0.42–1.54, $$MAE$$ MAE = 0.09–1.07, and $${R}^{2}$$ R 2 = 0.32–0.95). Compared with existing models, MF-LOGP requires a maximum of ten features and no structural information, thereby providing a practical and yet predictive tool. The development of MF-LOGP provides the groundwork for development of more physical prediction models leveraging big data analytical methods or complex multicomponent mixtures. Graphical Abstract

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Nano Filters for Selective Metal Capture (CRADA Final Report)

As part of the Cyclotron Road program, Sunchem investigated novel nanoporous materials and their metal extraction performance in both batch and dynamic continuous flow operations. The proposed project developed novel nanoporous materials for selective metal extraction from complex industrial mixtures. The technical objectives were to synthesize and characterize the nanoporous materials, structure the nanoporous materials with binders along with structuring techniques and evaluate its performance in both a batch and dynamic continuous flow operation. The nanoporous material was structured through a disc granulation method to obtain particles in the size range of 250 to 500 micron diameter. This structured material was packed into a continuous flow column which achieved up to 48 wt% of gold capture. This work aimed to address the key technical risk of the materials’ capability to be employed in an industrial operation with competitive performance compared to other adsorbents.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Developing Open-Source Tools for Increasing the Efficiency of Synthetic Aviation Turbine Fuel Certification Process

FuelLib is an open-source Python-based fuel library, developed by NREL, that leverages the group contribution method (GCM) of [1] to systematically estimate the thermodynamic and transport properties of hydrocarbon fuels. FuelLib predicts these properties based on the molecular structure of individual compounds or compound families, using weight percentages of a fuel's composition, typically measured using techniques such as gas chromatography (GC). FuelLib enables property estimation over a wide range of temperatures and pressures of multi-component fuels in the absence of detailed molecular composition data, making it particularly valuable for complex fuel mixtures where detailed experimental characterization of fuel composition is unavailable. These capabilities contribute directly to synthetic aviation turbine fuels (SATF) development, supporting the short-term American Society for Testing and Materials (ASTM) qualification of drop-in fuels while potentially expanding ASTM boundaries to certify a broader range of fuels.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2025

Microwave-Assisted Reforming of Tar Model Compound Using the Ni/La-CeO2 Catalyst

Gasification of solid feedstocks like coal, biomass and waste plastic produces syngas as a desired product. However, this process also produces an unwanted byproduct known as tar, which is a sticky compound consisting of a mixture of complex aromatic and polyaromatic hydrocarbons. The tar formed during the gasification process lowers the syngas yields and reduces the gasification efficiency by damaging the reactor. Therefore, it is essential to reduce the amount of tar formed during the gasification process. Catalytic reforming of tars is one way to mitigate tars. The goal of this research is to explore the possibility of microwave-assisted catalytic tar conversion to syngas. However, due to the complexity of the tar, toluene has been used as a model tar compound as it is stable and easy to handle. Ni-La/CeO2 was used as a catalyst for this study, which was synthesized by wet impregnation method. Fresh and spent catalysts were analyzed using various techniques to understand the reaction mechanism. The reaction was performed both under microwave (MW) and conventional (CV) reactor for comparison.

catalysis↗
DOE OSTI2026

GEOSH: Ideal Gas Chemical Equation of State

We present the framework and methodology for the new Los Alamos National Laboratory (LANL) G as chemical E quation O f S tate at H igher temperatures code (GEOSH) which aims to accurately model the behavior of chemically complex gaseous mixtures in equilibrium. Assuming the ideal gas approximation, GEOSH leverages the recursive nature of the Saha ionization and molecular equations in order to eliminate the molecular and ionic degrees of freedom, thereby reducing the problem size to the number of atomic species plus one for the free electrons if ions are included. This approach allows the chemical species, both molecular and ionic, of the mixture to be expressed in terms of the abundances of the elemental species. As a result, the GEOSH framework achieves a reduction in computational expense, increased processing speed, and the capability to efficiently model large-scale chemical networks. This report provides the necessary physical background and theoretical foundations for the GEOSH code, accompanied by benchmarking studies.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1972

Chemical kinetics computer program for static and flow reactions

General chemical kinetics computer program for complex gas mixtures has been developed. Program can be used for any homogeneous reaction in either one dimensional flow or static system. It is flexible, accurate, and easy to use. It can be used for any chemical system for which species thermodynamic data and reaction rate constant data are known.

Bittker, D. A.↗
NASA NTRS1985

Spectral properties of water ice and contaminants

For remote sensing studies of ices in the solar system, it is important to understand the optical properties of water ice, and mixtures of ice and particulate materials. The present paper has the objective to review the current understanding of the spectral properties of ice, and mixtures of ice and particulates. The review is to provide a basis for the understanding of the remote sensing of ice. It is found that reflectance spectra of ice-soil intimate mixtures are complex, nonlinear functions of the optical and physical properties of the components which comprise the surface.

Lucey, P. G.↗
NASA NTRS1987

Measuring Viscosities of Gases at Atmospheric Pressure

Variant of general capillary method for measuring viscosities of unknown gases based on use of thermal mass-flowmeter section for direct measurement of pressure drops. In technique, flowmeter serves dual role, providing data for determining volume flow rates and serving as well-characterized capillary-tube section for measurement of differential pressures across it. New method simple, sensitive, and adaptable for absolute or relative viscosity measurements of low-pressure gases. Suited for very complex hydrocarbon mixtures where limitations of classical theory and compositional errors make theoretical calculations less reliable.

Singh, Jag J.↗
NASA NTRS1993

What is new about the new Comet Yanaka (1988r)?

A deficiency in the observed abundances of C2 and CN in Comet Yanaka (1988r) is explained in terms of the properties of its organic refractory dust component and the fact that it is a new comet. Because the major fraction of the carbon in comets is in a mixture of complex organic molecules which earlier explained the 'missing' carbon mystery it is shown that substantial carbon depletions are impossible. The low C2 and CN production rates may be understood as consequences of Yanaka (1988r) being a new comet in combination with the small central area of coma observed. The surface of new comets resulting from cosmic-ray processing in the Oort cloud gives rise to dust which is relatively nonfragile and which remains relatively large and cool within the limits of a small diaphragm making the comet appear to be dust poor. This dust yields smaller abundances of carbon-rich species by evaporation than customary for the smaller and hotter fragmented particles further out in the coma.

Greenberg, J. M.↗
NASA NTRS1994

Nonequilibrium radiation and chemistry models for aerocapture vehicle flowfields

The primary accomplishments of the project were as follows: (1) From an overall standpoint, the primary accomplishment of this research was the development of a complete gasdynamic-radiatively coupled nonequilibrium viscous shock layer solution method for axisymmetric blunt bodies. This method can be used for rapid engineering modeling of nonequilibrium re-entry flowfields over a wide range of conditions. (2) Another significant accomplishment was the development of an air radiation model that included local thermodynamic nonequilibrium (LTNE) phenomena. (3) As part of this research, three electron-electronic energy models were developed. The first was a quasi-equilibrium electron (QEE) model which determined an effective free electron temperature and assumed that the electronic states were in equilibrium with the free electrons. The second was a quasi-equilibrium electron-electronic (QEEE) model which computed an effective electron-electronic temperature. The third model was a full electron-electronic (FEE) differential equation model which included convective, collisional, viscous, conductive, vibrational coupling, and chemical effects on electron-electronic energy. (4) Since vibration-dissociation coupling phenomena as well as vibrational thermal nonequilibrium phenomena are important in the nonequilibrium zone behind a shock front, a vibrational energy and vibration-dissociation coupling model was developed and included in the flowfield model. This model was a modified coupled vibrational dissociation vibrational (MCVDV) model and also included electron-vibrational coupling. (5) Another accomplishment of the project was the usage of the developed models to investigate radiative heating. (6) A multi-component diffusion model which properly models the multi-component nature of diffusion in complex gas mixtures such as air, was developed and incorporated into the blunt body model. (7) A model was developed to predict the magnitude and characteristics of the shock wave precursor ahead of vehicles entering the Earth's atmosphere. (8) Since considerable data exists for radiating nonequilibrium flow behind normal shock waves, a normal shock wave version of the blunt body code was developed. (9) By comparing predictions from the models and codes with available normal shock data and the flight data of Fire II, it is believed that the developed flowfield and nonequilibrium radiation models have been essentially validated for engineering applications.

Carlson, Leland A.↗
NASA NTRS2000

The Paralinear Oxidation of SiC in Combustion Environments

SiC is proposed for structural applications in high pressure, high temperature. high gas velocity environments of turbine and rocket engines. These environments are typically composed of complex gas mixtures containing carbon dioxide, oxygen, water vapor, and nitrogen. It is known that the primary oxidant for SiC in these environments is water vapor.

Opila, Elizabeth J.↗
NASA NTRS2000

Simulation and Experimental Measurements of Inductively Coupled CF4 and CF4/Ar Plasmas

The recently developed code SEMS (semiconductor equipment modeling software)is applied to the simulation of CF4 and CF4/Ar inductively coupled plasmas (ICP). This work builds upon the earlier nitrogen, transformer coupled plasma (TCP) SEMS research by demonstrating its accuracy for more complex reactive mixtures, moving closer to the realization of a virtual plasma reactor. Attention is given to the etching of and/or formation of carbonaceous films on the quartz dielectric window and diagnostic aperatures. The simulations are validated through comparisons with experimental measurements using FTIR (Fourier Transform Infrared) and UV absorption spectroscopy for CFx and SiFx neutral radicals, QMS (quadrupole mass spectrometry) for the ions, and Langmuir probe measurements of electron number density and temperature in an ICP GEC reference cell.

Hash, D. B.↗
NASA NTRS2010

A Mesoscale Analysis of Column-Integrated Aerosol Properties in Northern India During the TIGERZ 2008 Pre-Monsoon Period and a Comparison to MODIS Retrievals

The Indo-Gangetic Plain (IGP) of the northern Indian subcontinent produces anthropogenic pollution from urban, industrial and rural combustion sources nearly continuously and is affected by convection-induced winds driving desert and alluvial dust into the atmosphere during the premonsoon period. Within the IGP, the NASA Aerosol Robotic Network (AERONET) project initiated the TIGERZ measurement campaign in May 2008 with an intensive operational period from May 1 to June 23, 2008. Mesoscale spatial variability of aerosol optical depth (AOD, tau) measurements at 500mn was assessed at sites around Kanpur, India, with averages ranging from 0.31 to 0.89 for spatial variability study (SVS) deployments. Sites located downwind from the city of Kanpur indicated slightly higher average aerosol optical depth (delta Tau(sub 500)=0.03-0.09). In addition, SVS AOD area-averages were compared to the long-tenn Kanpur AERONET site data: Four SVS area-averages were within +/- 1 cr of the climatological mean of the Kanpur site, while one SVS was within 2sigma below climatology. For a SVS case using AERONET inversions, the 440-870mn Angstrom exponent of approximately 0.38, the 440-870mn absorption Angstrom exponent (AAE) of 1.15-1.53, and the sphericity parameter near zero suggested the occurrence of large, strongly absorbing, non-spherical aerosols over Kanpur (e.g., mixed black carbon and dust) as well as stronger absorption downwind of Kanpur. Furthermore, the 3km and lOkm Terra and Aqua MODIS C005 aerosol retrieval algorithms at tau(sub 550) were compared to the TIGERZ data set. Although MODIS retrievals at higher quality levels were comparable to the MODIS retrieval uncertainty, the total number of MODIS matchups (N) were reduced with subsequent quality levels (N=25, QA>=0; N=9,QA>=l; N=6, QA>=2; N=1, QA=3) over Kanpur during the premonsoon primarily due to the semi-bright surface, complex aerosol mixture and cloud-contaminated pixels. The TIGERZ 2008 data set provided a unique opportunity to measure the spatial and temporal variations of aerosol loading in the IGP. The strong aerosol absorption derived from ground-based sun/sky radiometer measurements suggested the presence of a predominately black carbon and dust mixture during the pre-monsoon period. Consistent with the elevated heat-pump hypothesis, these absorbing aerosols found across Kanpur and the greater IGP region during the pre-monsoon period likely induced regional atmospheric warming, which lead to a more rapid advance of the southwest Asian monsoon and above normal precipitation over northern India in June 2008.

Giles, D. M.↗
NASA NTRS2011

Aerosol Properties over the Indo-Gangetic Plain: A Mesoscale Perspective from the TIGERZ Experiment

High aerosol loading over the northern Indian subcontinent can result in poor air quality leading to human health consequences and climate perturbations. The international 2008 TIGERZ experiment intensive operational period (IOP) was conducted in the Indo \Gangetic Plain (IGP) around the industrial city of Kanpur (26.51degN, 80.23deg E), India, during the premonsoon (April-June). Aerosol Robotic Network (AERONET) Sun photometers performed frequent measurements of aerosol properties at temporary sites distributed within an area covering 50 sq km around Kanpur to characterize pollution and dust in a region where complex aerosol mixtures and semi \bright surface effects complicate satellite retrieval algorithms. TIGERZ IOP Sun photometers quantified aerosol optical depth (AOD) increases up to 0.10 within and downwind of the city, with urban emissions accounting for 10 C20% of the IGP aerosol loading on deployment days. TIGERZ IOP area \averaged volume size distribution and single scattering albedo retrievals indicated spatially homogeneous, uniformly sized, spectrally absorbing pollution and dust particles. Aerosol absorption and size relationships were used to categorize black carbon and dust as dominant absorbers and to identify a third category in which both black carbon and dust dominate absorption.Moderate Resolution Imaging Spectroradiometer (MODIS) AOD retrievals with the lowest quality assurance (QA > or = 0) flags were biased high with respect to TIGERZ IOP area \averaged measurements. MODIS AOD retrievals with QA 0 had moderate correlation (R(sup 2) = 0.52-69) with the Kanpur AERONET site, whereas retrievals with QA > 0 were limited in number. Mesoscale \distributed Sun photometers quantified temporal and spatial variability of aerosol properties, and these results were used to validate satellite retrievals.

Giles, David M.↗
NASA NTRSDate not supplied

Coupling Online Conductivity with Offline Ion Chromatography Measurements using the Particle-into-Liquid Sampler

A particle-into-liquid sampler has been combined with a flow through conductivity cell to provide a continuous, non-destructive, online measurement in support of offline ion chromatography analysis. The conductivity measurement provides a rapid assessment of the total ion concentration augmenting the slower batch data from the offline analysis and is developed primarily to assist airborne measurements, where fast time response is essential. A model of the conductivity was developed for measured ions and excellent closure is derived for laboratory-generated aerosols. The PILS-conductivity measurement was extensively tested during the NASA Cloud, Aerosol and Monsoon Processes: Philippines Experiment (CAMP2Ex) across nineteen research flights and the conductivity data was found to augment the temporal capability of the PILS instrument for assessing ionic species, allowing sub-minute variability to be resolved. Through the sampling of a diverse range of ambient aerosol, including biomass burning, fresh and aged urban pollution, the conductivity measurement offered additional useful information to untangle the composition of complex aerosol mixtures, specifically for assessing acidic aerosol conditions.

Ewan Colin Crosbie↗