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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Building confidence in models for complex barrier systems for radionuclides

The modeling and simulation of the Cement-clay Interaction-Diffusion field (CI-D) experiment at the Mont Terri site in Switzerland presented here demonstrates that it is possible to capture the multiscale physical and chemical features of natural and engineered barrier systems for radionuclides. The simulations are successfully carried out with the newly developed CrunchODiTi high-performance computing software that accounts for multiple continua, including a continuum representing the electrical double layer (EDL) developed along negatively charged clay particles in clay rock. The simulation also accounts for both the complex three-dimensional (3D) geometry, expected as the norm in a geological waste repository, and the anisotropy of the geological formation. In addition, the high resolution of the model makes it possible to include "skin effects" developed at the interface between highly reactive materials, in this case between the high pH cement and the circumneutral but electrostatic Opalinus Clay. The successful history matching with the field experiment demonstrates that the distinct geochemical and physical properties of the cement and the Opalinus Clay in the CI-D experiment can be accounted for. Such analyses are essential for developing a defensible safety case for the underground storage of radioactive waste.

Sarsenbayev, Dauren↗
DOE OSTI2022

Application of machine learning to sporadic experimental data for understanding epitaxial strain relaxation

Understanding epitaxial strain relaxation is one of the key challenges in functional thin films with strong structure–property relations. Herein, we employ an emerging data analytics approach to quantitatively evaluate the underlying relationships between critical thickness ($h_c$) of strain relaxation and various physical and chemical features, despite the sporadic experimental data points available. First, we have collected and refined the reported $h_c$ of the perovskite oxide thin film/substrate system to construct a consistent sub-dataset which captures a common trend among the varying experimental details. Then, we employ correlation analyses and feature engineering to find the most relevant feature set which includes Poisson's ratio and lattice mismatch. With the insight offered by correlation analyses and feature engineering, machine learning (ML) models have been trained to deduce a decent accuracy, which has been further validated experimentally. In this work, the demonstrated framework is expected to be efficiently extended to the other classes of thin films in understanding $h_c$.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The First Neptunium Dioxide Neutron Diffraction Experiment at HFIR

Here we present the first neutron diffraction experiment of a 50 mg sample of neptunium(IV) dioxide (NpO 2 ) powder at the High Flux Isotope Reactor (HFIR) using the wide-angle neutron diffractometer (WAND 2 ) HB-2C. We also provide a brief literature survey to pinpoint gaps in the crystal, electronic, and magnetic structure of NpO 2 to determine the optimum experiment to be pursued in the next HFIR user proposal cycle. Characterizing actinide materials with neutron diffraction, inelastic scattering, neutron imaging, polarized neutron studies, and small-angle neutron scattering techniques will increase our understanding of 5f electron behavior and elucidate atomic and magnetic structural properties. This strategy will help fill gaps in the literature and provide theoretical physicists with the data needed to build physical and chemical models to guide and validate computational methods. These methods may be used for predicting structural and chemical features of actinide-based materials. This proof-of-principle effort begins to uncover how to advance actinide science and technology at Oak Ridge National Laboratory (ORNL) using neutron capabilities. This effort has already sparked collaborative discussions between researchers outside the Radioisotope Science and Technology Division, including theoretical physicists from the Nuclear Nonproliferation Division and beamline scientists in the Neutron Scattering Division. We intend to continue pursuing neutron experiments and develop a scientific strategy focused on studying transuranium elements (e.g., Np, Pu, Am, and Cm) using the advanced neutron capabilities at ORNL.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Deciphering exopolysaccharide functional specificity via visualization of chemical motifs that mediate microbial-microenvironment interactions in soil micromodels

Exopolysaccharides (EPS) are carbohydrate-based matrices of microbial biofilms that microbes use to adapt to their surroundings. Microbial EPS also promotes soil aggregate stability and contributes toward soil health by reducing erosion caused by continued land use. The chemical structure of EPS, even within single species biofilms, can vary greatly: from repeating units and branching patterns to the non-carbohydrate decorations. Despite the wealth of knowledge on EPS chemistry, many unresolved questions regarding the biological implications of EPS chemical variations remain. Here, we develop a mass spectrometry imaging toolbox that reveal how EPS chemistry enables microbial adaptation to different microenvironments such as specific moisture, soil-biofilm interfaces, and food source proximity. First, we developed emulated soil micromodels (ESMs), microfluidic channels that simulate the physical properties of soil, for biofilm formation in different microenvironments. Then, in order to map chemical features of EPS in these micromodels, we develop strategies for in-situ releasing of oligosaccharides using specific enzymes. Lastly, we optimized matrix-assisted laser desorption ionization (MALDI) mass spectrometry imaging (MSI) to spatially analyze the released compounds in ESMs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Inverse prediction of PuO2 processing conditions using Bayesian seemingly unrelated regression with functional data

Over the past decade, a variety of innovative methodologies have been developed to better characterize the relationships between processing conditions and the physical, morphological, and chemical features of special nuclear material (SNM). Different processing conditions generate SNM products with different features, which are known as “signatures” because they are indicative of the processing conditions used to produce the material. These signatures can potentially allow a forensic analyst to determine which processes were used to produce the SNM and make inferences about where the material originated. This article investigates a statistical technique for relating processing conditions to the morphological features of PuO 2 particles. We develop a Bayesian implementation of seemingly unrelated regression (SUR) to inverse-predict unknown PuO 2 processing conditions from known PuO 2 features. Model results from simulated data demonstrate the usefulness of the technique. Applied to empirical data from a bench-scale experiment specifically designed with inverse prediction in mind, our model successfully predicts nitric acid concentration, while results for Pu concentration and precipitation temperature were equivalent to a simple mean model. Our technique compliments other recent methodologies developed for forensic analysis of nuclear material and can be generalized across the field of chemometrics for application to other materials.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Engineering custom morpho- and chemotypes of Populus for sustainable production of biofuels, bioproducts, and biomaterials

Humans have been modifying plant traits for thousands of years, first through selection (i.e., domestication) then modern breeding, and in the last 30 years, through biotechnology. These modifications have resulted in increased yield, more efficient agronomic practices, and enhanced quality traits. Precision knowledge of gene regulation and function through high-resolution single-cell omics technologies, coupled with the ability to engineer plant genomes at the DNA sequence, chromatin accessibility, and gene expression levels, can enable engineering of complex and complementary traits at the biosystem level. Populus spp., the primary genetic model system for woody perennials, are among the fastest growing trees in temperate zones and are important for both carbon sequestration and global carbon cycling. Ample genomic and transcriptomic resources for poplar are available including emerging single-cell omics datasets. To expand use of poplar outside of valorization of woody biomass, chassis with novel morphotypes in which stem branching and tree height are modified can be fabricated thereby leading to trees with altered leaf to wood ratios. These morphotypes can then be engineered into customized chemotypes that produce high value biofuels, bioproducts, and biomaterials not only in specific organs but also in a cell-type-specific manner. For example, the recent discovery of triterpene production in poplar leaf trichomes can be exploited using cell-type specific regulatory sequences to synthesize high value terpenes such as the jet fuel precursor bisabolene specifically in the trichomes. By spatially and temporally controlling expression, not only can pools of abundant precursors be exploited but engineered molecules can be sequestered in discrete cell structures in the leaf. The structural diversity of the hemicellulose xylan is a barrier to fully utilizing lignocellulose in biomaterial production and by leveraging cell-type-specific omics data, cell wall composition can be modified in a tailored and targeted specific manner to generate poplar wood with novel chemical features that are amenable for processing or advanced manufacturing. Precision engineering poplar as a multi-purpose sustainable feedstock highlights how genome engineering can be used to re-imagine a crop species.

09 BIOMASS FUELS↗
DOE OSTI2020

Three-Dimensional Imaging and Quantification of Gas Storativity in Nanoporous Media via X-rays Computed Tomography

This study provides the engineering science underpinnings for improved characterization and quantification of the interplay of gases with kerogen and minerals in shale. Natural nanoporous media such as shale (i.e., mudstone) often present with low permeability and dual porosity, making them difficult to characterize given the complex structural and chemical features across multiple scales. These structures give nanoporous solids a large surface area for gas to sorb. In oil and gas applications, full understanding of these media and their sorption characteristics are critical for evaluating gas reserves, flow, and storage for enhanced recovery and CO 2 sequestration potential. Other applications include CO 2 capture from industrial plants, hydrogen storage on sorbent surfaces, and heterogeneous catalysis in ammonia synthesis. Therefore, high-resolution experimental procedures are demanded to better understand the gas–solid behavior. In this study, CT imaging was applied on the sub-millimeter scale to shale samples (Eagle Ford and Wolfcamp) to improve quantitative agreement between CT-derived and pulse decay (mass balance) derived results. Improved CT imaging formulations are presented that better match mass balance results, highlighting the significance of gas sorption in complex nanoporous media. The proposed CT routine implemented on the Eagle Ford sample demonstrated a 17% error reduction (22% to 5%) when compared to the conventional CT procedure. These observations are consistent in the Wolfcamp sample, emphasizing the reliability of this technique for broader implementation of digital adsorption studies in nanoporous geomaterials.

42 ENGINEERING↗
NASA NTRS1972

Preliminary examination of lunar samples. Part A: A petrographic and chemical description of samples from the lunar highlands

Chemical, petrographic, and textural characteristics of a representative collection of the Apollo 16 rock and soil samples are reported. The macroscopic and microscopic texture are the result of two or more events in the history of any given sample. Cataclastic, highly crushed rocks are common along with complex intergrowths of shock-produced glass, devitrified glass, and pre-existing clasts. The dominant chemical feature is the high abundance of aluminum and calcium. In terms of their petrogenesis, the rocks are typed as cataclastically, and cataclysmically modified anorthosites; igneous; and polymict breccias.

Source record↗
NASA NTRS1976

Evaluation of satellites and remote sensors for atmospheric pollution measurements

An approach to the development of a prioritized list of scientific goals in atmospheric research is provided. The results of the analysis are used to estimate the contribution of various spacecraft/remote sensor combinations for each of several important constituents of the stratosphere. The evaluation of the combinations includes both single-instrument and multiple-instrument payloads. Attention was turned to the physical and chemical features of the atmosphere as well as the performance capability of a number of atmospheric remote sensors. In addition, various orbit considerations were reviewed along with detailed information on stratospheric aerosols and the impact of spacecraft environment on the operation of the sensors.

Carmichael, J.↗
NASA NTRS1981

A once-molten, coarse-grained, Ca-rich inclusion in Allende

A compact, spheroidal Type B inclusion in Allende contains melilite laths that project radially inward from the inclusion edge which show interference growth textures. The combined textural and chemical features of this object cannot be explained by independent vapor-solid condensation of grains in space, followed by random aggregation of these grains into an inclusion. Instead, it probably formed from a once-molten droplet that crystallized in response to radiative cooling from its outer surface. The crystallization sequence in this and another similar inclusion in which oxygen isotopes have been measured is melilite-spinel-anorthite-fassaite; this sequence shows that oxygen isotopic heterogeneities in coarse-grained inclusions were formed after complete solidification of these objects by partial exchange with a less O-16-rich gas, and not during or before a melting event.

Macpherson, G. J.↗
NASA NTRS1981

Chemical rings of lunar basins from orbital X-ray data

Chemical patterns related to basin structure have been observed in digital maps of Mg/Al, Mg/Si and Al/Si variations on the nearside lunar surface. A large part of the inner topographic ring of the Smythii basin is distinguishable chemically in the orbital X-ray data because it is more anorthositic than the surrounding soil. The correlations between the chemistry and morphology of the Symthii basin, supported by X-ray data at Langrenus crater, indicate that: (1) the chemical record of basin-formation in pre-Nectarian times persists in lunar soils despite continuous meteorite bombardment of the moon; (2) strata of contrasting chemistry were excavated on the western side of the Smythii basin, whereas the lithology east of the basin is homogeneous to the depths sampled; (3) the geochemical boundary between the provinces of the eastern near side and far side may represent only surficial differences; and (4) the extent of primary ejecta from the younger Crisium basin was insufficient to mask the chemical features created by the Smythii impact approximately one Crisium-basin diameter away.

Andre, C. G.↗
NASA NTRS1982

SNC meteorites - Evidence against an asteroidal origin

About 1.3 billion years ago, on one or more distant planetary bodies, silicate melts formed and produced cumulate rocks which eventually made their way to earth. Nine of these rocks have been recovered. Three distinct groups are involved, including shergottites, nakhlites, and chassignites (abbreviated as SNC). The young crystallization ages and other chemical features of SNC meteorites have prompted several workers to suggest that the specimens may be samples of igneous rock, ejected from the surface of Mars during an impact event. Others have rejected the Martian origin of SNC meteorites in favor of a more traditional asteroidal parent body. The present investigation shows that the petrologic, geochemical, and isotopic evidence is inconsistent with an asteroidal origin for SNC meteorites. It is found that the characteristics of SNC meteorites argue convincingly against their origin in a planetary object as small as the largest asteroid. That these meteorites may be fragments of the Martian surface still remains the most likely possibility.

Ashwal, L. D.↗
NASA NTRS1983

Replacement textures in CAI and implications regarding planetary metamorphism

Formation by a secondary metamorphic event, rather than primary crystallization from a melt or a sequential nebular condensation, is indicated by textural and chemical features of five coarse grained, Ca- and Al-rich inclusions (CAI) from the Allende meteorite which contain embayed pyroxene surrounded by melilite. It is suggested that the most probable environment for a metamorphic process (requiring the addition of Ca derived from calcite or from the introduction of a fluid phase) is that of a small planetary body, rather than the solar nebula. These results are compatible with O isotopic heterogeneities within CAI, and offer a mechanism for the production of lower temperature alteration phases, together with the rim phases found in these inclusions.

Meeker, G. P.↗
NASA NTRS1985

Current viewpoints on oxide adherence mechanisms

Additional hot stage Auger experiments have provided surface segregation data for NiCrAl + or - Y or Zr alloys in agreement with other investigations. This data, combined with experimental and theoretical evidence of the Al2O3-metal bond strength, is presented in support of a chemical mechanism of Al2O3 scale adhesion. Both the detrimental effects of sulfur segregation and the beneficial effects of dopant segregation may be important. Chemical features of the dopants are compared in light of these proposed mechanisms, namely delta H sub f (sulfide), delta H sub f (oxide), electron orbital configuration, and insolubility in Ni.

Smialek, J. L.↗
NASA NTRS1988

Phase equilibrium constraints on the howardite-eucrite-diogenite association

Model determinations of fractional crystallization and equilibrium partial melting in the 0-10-kbar range have been performed for a series of compositions relevant to diogenite and eucrite petrogenesis. Olivine is found to react with diogenite parent liquids along the plagioclase-absent olivine/low-Ca pyroxene liquidus boundary under conditions of both fractional and equilibrium crystallization up to about 2 kbar. Olivine also reacts with eucritic liquids saturated with plagioclase and low-Ca pyroxene to pressures in excess of 2 kbar. The ability of simple fractional crystallization at 2 kbar to account for mineralogical and chemical features of the diogenite-eucrite association is discussed.

Longhi, John↗
NASA NTRS1997

Description and Analysis of Core Samples: The Lunar Experience

Although no samples yet have been returned from a comet, extensive experience from sampling another solar system body, the Moon, does exist. While, in overall structure, composition, and physical properties the Moon bears little resemblance to what is expected for a comet, sampling the Moon has provided some basic lessons in how to do things which may be equally applicable to cometary samples. In particular, an extensive series of core samples has been taken on the Moon, and coring is the best way to sample a comet in three dimensions. Data from cores taken at 24 Apollo collection stations and 3 Luna sites have been used to provide insight into the evolution of the lunar regolith. It is now well understood that this regolith is very complex and reflects gardening (stirring of grains by micrometeorites), erosion (from impacts and solar wind sputtering), maturation (exposure on the bare lunar surface to solar winds ions and micrometeorite impacts) and comminution of coarse grains into finer grains, blanket deposition of coarse-grained layers, and other processes. All of these processes have been documented in cores. While a cometary regolith should not be expected to parallel in detail the lunar regolith, it is possible that the upper part of a cometary regolith may include textural, mineralogical, and chemical features which reflect the original accretion of the comet, including a form of gardening. Differences in relative velocities and gravitational attraction no doubt made this accretionary gardening qualitatively much different than the lunar version. Furthermore, at least some comets, depending on their orbits, have been subjected to impacts of the uppermost surface by small projectiles at some time in their history. Consequently, a more recent post-accretional gardening may have occurred. Finally, for comets which approach the sun, large scale erosion may have occurred driven by gas loss. The uppermost material of these comets may reflect some of the features of this erosional process, such as crust formation, and variations with depth might be expected. Overall, the upper few meters of a comet may be as complex in their own way as the upper few meters of the lunar regolith have proven to be, and by analogy, detailed studies of core samples containing this depth information will be needed to understand these processes and the details of the accretional history and the subsequent alteration history of comets.

McKay, David S.↗
NASA NTRS1998

Reconstructing Ancient Forms of Life

Progress in the past three months has occurred in two areas, reconstruction of ancestral proteins and improved understanding of chemical features that are likely to be universal in generic matter regardless of its genesis. Ancestral ribonucleases have been reconstructed, and an example has been developed that shows how physiological function can be assigned to in vitro behaviors observed in biological systems. Sequence data have been collected to permit the reconstruction of src homology 2 domains that underwent radiative divergence at the time of the radiative divergence of chordates. New studies have been completed that show how genetic matter (or its remnants) might be detected on Mars (or other non-terrean locations.) Last, the first in vitro selection experiments have been completed using a nucleoside library carrying positively charged functionality, illustrating the importance of non-standard nucleotides to those attempting to obtain evidence for an "RNA world" as an early episode of life on earth.

Benner, Steven A.↗