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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Bridging adsorption behavior of confined CH 4 -CO 2 binary mixtures across scales

An accurate understanding of the competitive adsorption of CH 4 -CO 2 binary mixtures in nano-confined systems is critical for engineering CO 2 storage in shale gas reservoirs. Due to difficulties in making reliable experimental observations in nano-scale, atomistic simulations (ASs), such as the Grand Canonical Monte Carlo (GCMC) method, provide a viable approach to studying the adsorption behavior of confined fluids. ASs are, however, limited in the size of the compositional domain due to the high computational cost. This work proposes a framework that combines AS and the lattice Boltzmann (LB) method to bridge the physics of confined fluids across scales. The Peng–Robinson equation of state (PR-EoS) produces fugacity coefficients, which serve as input for conducting multi-component GCMC simulations. These GCMC simulations explore the competitive adsorption behavior of CH 4 -CO 2 in nano-slits at various composition, pressure, and channel-width conditions. Both components generate adsorption layers with high densities near the walls with CO 2 preferentially adsorbing compared to CH 4 on the organic walls of carbon sheets. At the mesoscale, a pseudopotential model represents the intermolecular forces in multi-component, multiple-relaxation-time LB simulations. The LB simulations are in good agreement with the GCMC results, allowing us to obtain values for tunable LB parameters. We then extend the use of LB to simulate adsorption behavior in complex networks with nano-sized channels. The phase behavior and fluid properties in the complex geometries of nano-channels differ from nano-slits and bulk systems. Furthermore, the bridging of physics from GCMC (microscale) to LB (mesoscale) via the macroscale PR-EoS connects the adsorption behavior of binary systems across scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Elliptically-Contoured Tensor-variate Distributions with Application to Image Learning

Statistical analysis of tensor-valued data has largely used the tensor-variate normal (TVN) distribution that may be inadequate for data arising from distributions with heavier or lighter tails. We study a general family of elliptically contoured (EC) TV distributions and derive its characterizations, moments, marginal, and conditional distributions. We describe procedures for maximum likelihood estimation from data that are (1) uncorrelated draws from an EC distribution, (2) from a scale mixture of the TVN distribution, and (3) from an underlying but unknown EC distribution, for which we extend Tyler’s robust estimator. A detailed simulation study highlights the benefits of choosing an EC distribution over the TVN for heavier-tailed data. We develop TV classification rules using discriminant analysis and EC errors and show that they better predict cats and dogs from images in the Animal Faces-HQ dataset than the TVN-based rules. A novel tensor-on-tensor regression and TV analysis of variance (TANOVA) framework under EC errors is also demonstrated to better characterize gender, age, and ethnic origin than the usual TVN-based TANOVA in the celebrated labeled faces of the wild dataset.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2011

Coordinated Analyses of Diverse Components in Whole Stardust Cometary Tracks

Analyses of samples returned from Comet 81P/Wild-2 by the Stardust spacecraft have resulted in a number of surprising findings that show the origins of comets are more complex than previously suspected. However, these samples pose new experimental challenges because they are diverse and suffered fragmentation, thermal alteration, and fine scale mixing with aerogel. Questions remain about the nature of Wild-2 materials, such as the abundances of organic matter, crystalline materials, and presolar grains. To overcome these challenges, we have developed new sample preparation and analytical techniques tailored for entire aerogel tracks. We have successfully ultramicrotomed entire "carrot" and "bulbous" type tracks along their axis while preserving their original shapes. This innovation allowed us to examine the distribution of fragments along the track from the entrance hole all the way to the terminal particle (TP). We will present results of our coordinated analysis of the "carrot" type aerogel tracks #112 and #148, and the "bulbous" type aerogel tracks #113, #147 and #168 from the nanometer to the millimeter scale. Scanning TEM (STEM) was used for elemental and detailed mineralogy characterization, NanoSIMS was used for isotopic analyses, and ultrafast two-step laser mass spectrometry (ultra L2MS) was used to investigate the nature and distribution of organic phases. The isotopic measurements were performed following detailed TEM characterization for coordinated mineralogy. This approach also enabled spatially resolving the target sample from fine-scale mixtures of compressed aerogel and melt. Eight of the TPs of track #113 are dominated by coarse-grained enstatite (En90) that is largely orthoenstatite with minor, isolated clinoenstatite lamellae. One TP contains minor forsterite (Fo88) and small inclusions of diopside with % levels of Al, Cr and Fe. Two of the TPs contain angular regions of fine-grained nepheline surrounded by enstatite. Their O isotopic compositions are in the range of meteoritic materials, implying that they originated in the inner Solar System. Complex aromatic hydrocarbons are distributed along aerogel tracks and in TPs. These organics are likely cometary but were affected by shock heating. Three TPs of track #147 and two of track 168 have completely different mineralogy. TP2 of track #147 entirely consists of Fe-Ni alloy (5 at% Ni) and TP3 contains Fa28 with partial olivine-pyroxene intergrowth and minor albite. TP4 contains pentlandite, Fe-olivine, albite and high Ca pyroxene with Na and Cr (kosmochlor component). TP1 of #168 contains Fe-olivine, albite and pentlandite, and the concentric TP2 has a core of olivine grains with co-existing indigenous amorphous SiO2 surrounded by a carbon mantle, which in turn is surrounded by a layer of compressed aerogel. The TP of the carrot track #112 is a (16)O-rich forsteritic olivine grain that likely formed in the inner Solar System. The track also contains submicron-sized diamond grains of likely Solar System origin.

Nakamura-Messenger, Keiko↗
NASA NTRS2005

Multi-scale Rule-of-Mixtures Model of Carbon Nanotube/Carbon Fiber/Epoxy Lamina

A unidirectional carbon fiber/epoxy lamina in which the carbon fibers are coated with single-walled carbon nanotubes is modeled with a multi-scale method, the atomistically informed rule-of-mixtures. This multi-scale model is designed to include the effect of the carbon nanotubes on the constitutive properties of the lamina. It included concepts from the molecular dynamics/equivalent continuum methods, micromechanics, and the strength of materials. Within the model both the nanotube volume fraction and nanotube distribution were varied. It was found that for a lamina with 60% carbon fiber volume fraction, the Young's modulus in the fiber direction varied with changes in the nanotube distribution, from 138.8 to 140 GPa with nanotube volume fractions ranging from 0.0001 to 0.0125. The presence of nanotube near the surface of the carbon fiber is therefore expected to have a small, but positive, effect on the constitutive properties of the lamina.

Frankland, Sarah-Jane V.↗
NASA NTRS2016

Magnetic Reconnection and Modification of the Hall Physics Due to Cold Ions at the Magnetopause

Observations by the four Magnetospheric Multiscale spacecraft are used to investigate the Hall physics of a magnetopause magnetic reconnection separatrix layer. Inside this layer of currents and strong normal electric fields, cold (eV) ions of ionospheric origin can remain frozen-in together with the electrons. The cold ions reduce the Hall current. Using a generalized Ohms law, the electric field is balanced by the sum of the terms corresponding to the Hall current, the v x B drifting cold ions, and the divergence of the electron pressure tensor. A mixture of hot and cold ions is common at the subsolar magnetopause. A mixture of length scales caused by a mixture of ion temperatures has significant effects on the Hall physics of magnetic reconnection.

Andre, M.↗
NASA NTRS1990

Filtering analysis of a direct numerical simulation of the turbulent Rayleigh-Benard problem

A filtering analysis of a turbulent flow was developed which provides details of the path of the kinetic energy of the flow from its creation via thermal production to its dissipation. A low-pass spatial filter is used to split the velocity and the temperature field into a filtered component (composed mainly of scales larger than a specific size, nominally the filter width) and a fluctuation component (scales smaller than a specific size). Variables derived from these fields can fall into one of the above two ranges or be composed of a mixture of scales dominated by scales near the specific size. The filter is used to split the kinetic energy equation into three equations corresponding to the three scale ranges described above. The data from a direct simulation of the Rayleigh-Benard problem for conditions where the flow is turbulent are used to calculate the individual terms in the three kinetic energy equations. This is done for a range of filter widths. These results are used to study the spatial location and the scale range of the thermal energy production, the cascading of kinetic energy, the diffusion of kinetic energy, and the energy dissipation. These results are used to evaluate two subgrid models typically used in large-eddy simulations of turbulence. Subgrid models attempt to model the energy below the filter width that is removed by a low-pass filter.

Eidson, T. M.↗
DOE OSTI2024

Adsorption and Solvation Modulate Rhodamine B Diffusion in Ethanol/Water-Filled Anodic Alumina Nanopores

Confinement of solvents and solutes within nanoporous materials frequently leads to the emergence of unique mass transport behaviors that, once fully understood, may lead to improved chemical separations. Here, the diffusion of Rhodamine B (RhB) dye within 10 and 20 nm diameter anodic aluminum oxide (AAO) nanopores filled with binary ethanol/water mixtures is investigated. Mixture compositions spanning from pure ethanol to pure water are employed. The results of confocal fluorescence correlation spectroscopy studies reveal that RhB diffusion occurs by a two-component mechanism comprising composition-dependent fast and slow motions, characterized by diffusion coefficients D f and D s . The results are consistent with those of previous studies performed under more limited conditions [J. Phys. Chem. C, 2023, 127, 411-420]. The fast component scales with mixture viscosity and is assigned to hindered bulk-like diffusion in central pore regions. Slow diffusion likely involves adsorption of RhB to the pore surface and may be described by a desorption mediated mechanism. The occurrence of RhB adsorption to the AAO surface is verified at the single-molecule level by wide-field fluorescence imaging of membrane cross-sectional surfaces. Unique composition dependent trends in the autocorrelation amplitude and in D s that mimic bulk RhB solubility are revealed. D s is found to be smallest in pure ethanol and pure water and largest in intermediate mixtures. These results suggest that RhB surface adsorption is strongest in the pure liquids and weakest in mixtures of intermediate composition, where the dye is least soluble, and most soluble, respectively. As a result, molecular dynamics simulations reveal that a water layer appears on the pore surface under most conditions, while RhB is solvated primarily by ethanol. The composition dependence of RhB diffusion is concluded to reflect its solvation dependent interactions with the pore walls.

36 MATERIALS SCIENCE↗
NASA NTRS2001

Lab-on-a-Chip Based Protein Crystallization

We are developing a novel technique with which we will grow protein crystals in very small volumes, utilizing chip-based, microfluidic ("LabChip") technology. This development, which is a collaborative effort between NASA's Marshall Space Flight Center and Caliper Technologies Corporation, promises a breakthrough in the field of protein crystal growth. Our initial results obtained from two model proteins, Lysozyme and Thaumatin, show that it is feasible to dispense and adequately mix protein and precipitant solutions on a nano-liter scale. The mixtures have shown crystal growth in volumes in the range of 10 nanoliters to 5 microliters. In addition, large diffraction quality crystals were obtained by this method. X-ray data from these crystals were shown to be of excellent quality. Our future efforts will include the further development of protein crystal growth with LabChip(trademark) technology for more complex systems. We will initially address the batch growth method, followed by the vapor diffusion method and the liquid-liquid diffusion method. The culmination of these chip developments is to lead to an on orbit protein crystallization facility on the International Space Station. Structural biologists will be invited to utilize the on orbit Iterative Biological Crystallization facility to grow high quality macromolecular crystals in microgravity.

vanderWoerd, Mark J.↗
DOE OSTI2025

Scaling Field-Theoretic Simulation for Multicomponent Mixtures with Neural Operators

Multicomponent polymer mixtures are ubiquitous in biological self-organization but are notoriously difficult to study computationally. Plagued by both slow single molecule relaxation times and slow equilibration within dense mixtures, molecular dynamics simulations are typically infeasible at the spatial scales required to study the stability of mesophase structure. Polymer field theories offer an attractive alternative, but analytical calculations are only tractable for mean-field theories and nearby perturbations, constraints that become especially problematic for fluctuation-induced effects such as coacervation. Here, we show that a recently developed technique for obtaining numerical solutions to partial differential equations based on operator learning, neural operators, lends itself to a highly scalable training strategy by parallelizing per-species operator maps. We illustrate the efficacy of our approach on six-component mixtures with randomly selected compositions and that it significantly outperforms the state-of-the-art pseudospectral integrators for field-theoretic simulations, especially as polymer lengths become long.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1956

Performance of Pentaborane, Pentaborane - JP-4 Fuel Mixtures, and Trimethylborate Azeotrope Fuel in a Full-scale Turbojet Engine

This report summarizes the full-scale engine tests of pentaborane, pentaborane - JP-4 fuel mixtures, and trimethylborate azeotrope fuel. The tests were conducted in a full-scale turbojet engine at a simulated altitude of 50,000 feet and Mach number of 0.08. Engine speeds were 90 to 100 percent of rated speed. Pentaborane reduced the the specific fuel consumption to two-thirds that of JP-4 fuel. However, because boron oxide collected in the engine, the performance deteriorated with continued operation of pentaborane in each of the short-duration tests reported.

Breitwiesser, Roland↗
DOE OSTI2024

Modeling delayed thermal runaway in nitric acid-soaked cat litter mixed with radioactive waste

Thermal ignition of radioactive waste within a 55-gallon drum was simulated by using a pressure-dependent waste decomposition model (Hobbs et al. in Process Saf Environ Prot https://doi.org/10.1016/j.psep.2022.09.047, 2022) calibrated with data from full-scale drum experiments (Parker et al. in The thermolytic response of a surrogate RNS waste mixture at the drum scale. Los Alamos National Laboratory Report LA-UR-16-21760, 2016) and validated with experiments from multiple laboratories (Hobbs et al. in Thermal analysis of aged nitric acid-soaked kitty litter in TRU waste drums-23370.WM2023 Conference, Phoenix, AZ, 2023). The acceleration of nitric acid chemistry reacting with an organic cat litter leading to thermal ignition was likely triggered by a restricted vent in the drum. Here, we address whether the form of the rate equation in (Hobbs et al. in Process Saf Environ Prot https://doi.org/10.1016/j.psep.2022.09.047, 2022) is sufficient to extrapolate thermal ignition within aged drums of similar content that have been stored in Texas for over nine years by investigating four different reaction rate forms for waste decomposition. A critical reaction rate reduction analysis is performed on each of these models to determine if delayed thermal runaway within vented aged waste is possible after nine years. We found that a pressure-dependent first-order rate expression not only predicted the accidental ignition of the waste drum, but the form also matches multiple experiments from different laboratories. Even though the waste composition decreases over time, the model predicts that acceleration leading to thermal runaway is possible if the waste is confined, even after 9 years. In conclusion, waste containing oxidizers such as nitric acid should not be mixed with organic adsorbents, especially if the waste is confined.

cookoff↗
DOE OSTI2019

Theory for Glassy Behavior of Supercooled Liquid Mixtures

Here, we introduce a model for glassy dynamics in supercooled liquid mixtures. Given the relaxation behavior of individual supercooled liquids, the model predicts the relaxation times of their mixtures as temperature is decreased. The model is based on dynamical facilitation theory for glassy dynamics, which provides a physical basis for relaxation and vitrification of a supercooled liquid. This is in contrast to empirical linear interpolations such as the Gordon-Taylor equation typically used to predict glass transition temperatures of liquid mixtures. To understand the behavior of supercooled liquid mixtures we consider a multicomponent variant of the kinetically constrained East model in which components have a different energy scale and can also diffuse when locally mobile regions, i.e., excitations, are present. Using a variational approach we confirm an effective single component model with a single effective energy scale that best approximates a mixture. When scaled by this single effective energy, we show that experimental relaxation times of many liquid mixtures all collapse onto the "parabolic law" predicted by dynamical facilitation theory. The model can be used to predict transport properties and glass transition temperatures of mixtures of glassy materials, with implications in atmospheric chemistry, biology, and pharmaceuticals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1983

Axial-compressor flow distortion with water ingestion

The objective of the investigation is as follows: to establish relations between the steady state mean flow distortion generated during water ingestion into an axial-flow compressor and (a) characteristic length and time scales pertaining to (1) the centrifugal action and (2) the heat and mass transfer processes and (b) aerodynamic parameters based on blade geometry, aspect ratio and blade loading. Analytical and experimental results are presented for a small compressor to illustrate the extent of the distortion introduced as a function of (1) the operating speed and (2) the mass-based water content in the ingested mixture. Methods of scaling the effects in compressors of different sizes are discussed.

Tsuchiya, T.↗