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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
NASA NTRS1999

Nucleic acid duplexes incorporating a dissociable covalent base pair

We have used molecular modeling techniques to design a dissociable covalently bonded base pair that can replace a Watson-Crick base pair in a nucleic acid with minimal distortion of the structure of the double helix. We introduced this base pair into a potential precursor of a nucleic acid double helix by chemical synthesis and have demonstrated efficient nonenzymatic template-directed ligation of the free hydroxyl groups of the base pair with appropriate short oligonucleotides. The nonenzymatic ligation reactions, which are characteristic of base paired nucleic acid structures, are abolished when the covalent base pair is reduced and becomes noncoplanar. This suggests that the covalent base pair linking the two strands in the duplex is compatible with a minimally distorted nucleic acid double-helical structure.

Non-NASA Center↗
DOE OSTI2023

Origin of medium-range atomic correlation in simple liquids: Density wave theory

The atomic pair-distribution function of simple liquid and glass shows exponentially decaying oscillations beyond the first peak, representing the medium-range order (MRO). The structural coherence length that characterizes the exponential decay increases with decreasing temperature and freezes at the glass transition. Conventionally, the structure of liquid and glass is elucidated by focusing on a center atom and its neighboring atom shell characterized by the short-range order (SRO) and describing the global structure in terms of overlapping local clusters of atoms as building units. However, this local bottom-up approach fails to explain the strong drive to form the MRO, which is different in nature from the SRO. We propose to add an alternative top-down approach based upon the density wave theory. In this approach, one starts with a high-density gas state and seeks to minimize the global potential energy in reciprocal space through density waves using the pseudopotential. The local bottom-up and global top-down driving forces are not mutually compatible, and the competition and compromise between them result in a final structure with the MRO. This even-handed approach provides a more intuitive explanation of the structure of simple liquid and glass.

42 ENGINEERING↗
DOE OSTI2026

Patterned, Low-Temperature Growth of Transition Metal Dichalcogenides for Low Resistance Raised Contacts

Transition metal dichalcogenide (TMD) monolayers are promising channel materials for next-generation electronic devices. A challenge is the high contact resistance between monolayer TMDs and metal contacts, especially for holes. Here, in this regard, raised source/drain contacts are promising. However, the direct, patterned growth of raised contacts at CMOS-compatible temperatures remains largely unresolved. We present plasma-free selenization and sulfurization of metal oxides at substrate temperatures down to 400 °C, compatible with back-end-of-line thermal budgets. To achieve growth at such temperatures, gas-phase chalcogen precursors are first thermally activated at 950 °C. Films grown on single-crystal monolayer TMDs exhibit high crystal quality, as confirmed by transmission electron microscopy. Raised contacts on WSe 2 monolayers fabricated using this approach yield a low hole contact resistance of 0.3 kΩ·μm after chemical doping. This process is shown to be applicable to growing various TMDs, including WS 2 , MoSe 2 , MoS 2 , PtSe 2 , and NbS 2 .

contact engineering↗
NASA NTRS1985

The parental magma for some rocks from the Norite 1 subzone of the Stillwater Complex - A lunar analog study

Single samples from three successive homogeneous but contrasting layers (anorthosite, anorthositic norite, and norite) in the Stillwater Complex Norite 1 subzone were subjected to detailed petrographic and major and trace element chemical analyses. The petrography and the element chemistry of the three layers are found to be generally consistent with formation from a common magma, although a simple model of liquidus phases and trapped magma is not quite consistent with petrography and chemistry. Changes of oxidation level from layer to layer are indicated by both iron in plagioclase and by the distribution coefficient for Eu required for compatibility with a common parent. Such oxidation changes can explain qualitatively the Mg/Fe variation otherwise attributed to trapped liquid. The data demonstrate that for individual lunar highlands igneous rocks, a general picture of the parent magma can be derived, but detailed petrochemical comparisons using a simple trapped liquid model might deny a common parentage for two samples when such in fact existed.

Ryder, G.↗
NASA NTRS1999

The MECA Payload as an Exobiology Laboratory on the MSP 2001 Lander

The "Mars Environmental Compatibility Assessment" (MECA) payload for Mars Surveyor Project 2001 (MSP 2001) is comprised of a multifunctional laboratory equipped to assess martian soil properties with wet chemistry, camera imagery, optical microscopy (potentially with UV fluorescence capability), atomic force microscopy (AFM; potentially with mineral-discrimination capabilities), electrometry, active & passive external materials-test panels, mineral hardness testing, and electrostatic and magnetic materials testing. Additionally, evaluation of soil chemical and physical properties as a function of depth down to -50 cm will be facilitated by the Lander/MECA robot arm on which the camera (RAC) and electrometer are mounted. MECA was designed as a NASA Human Exploration and Development of Space (HEDS) payload for determining the properties of martian soil that may be detrimental to human exploration. It is, however, well equipped to address exobiology questions in the following areas: (1)Geochemical clues to Aqueous Mineralogy and Oxidant formation; (2) Soil structures and microfabrics as indicators of water-volatiles migration; (3) Minerals and rocks as clues to ancient hydrology; (4) Grain textures as indicators of aqueous activity and weathering. Additional information is contained in the original.

Marshall, J.↗
DOE OSTI2021

Tank 48H Tetraphenylborate Mitigation: Simulant Studies using Sodium Permanganate

Tank 48H currently holds legacy material containing organic tetraphenylborate (TPB) compounds from the operation of the In-Tank Precipitation (ITP) process. TPB was added during the ITP process to precipitate the otherwise soluble cesium as insoluble cesium TPB (CsTPB), but excessive benzene generation from TPB degradation curtailed this treatment method. The contents of Tank 48H, which include approximately 26.000 kg of potassium TPB (KTPB) and trace CsTPB, are not compatible with the waste treatment facilities at the Savannah River Site (SRS) since the organic content and the associated flammability issues pose a challenge to the salt processing and sludge processing facilities within the liquid waste system. An in-tank process to remove (or decompose) TPB safely would be of great value. Previous testing at Savannah River National Laboratory (SRNL) demonstrated the destruction of glycolate via chemical oxidation using sodium permanganate with simulated and radioactive waste. Scoping tests were performed to study the destruction of TPB to determine if the contents of Tank 48H would be amenable to the same type of destruction. Partial destruction of TPB was observed in Tank 48H simulants under mild conditions (e g., pH 11, room temperature) with no definitive indication of benzene generation. To build upon the success of the scoping tests, an additional study was requested to provide a better understanding of the underlying chemistry for Tank 48H content destruction using sodium permanganate. Three experiments were performed with Tank 48H simulants at 40 °C to determine the efficacy of using sodium permanganate for TPB destruction. Three starting pH values were selected: 1) pH 11 for comparison with the previous work at room temperature, 2) pH 10 as the minimum pH recommended by the Corrosion Control Program (CCP) for in-tank processing, and 3) pH 8 to determine the effectiveness of TPB destruction at near neutral pH. While below the allowable pH for the CCP, the experiment at pH 8 was performed to study the TPB-Permanganate reaction under more extreme conditions and further verify the potential for out-of-tank processing.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2023

Computational Materials Design for Ceramic Nuclear Waste Forms Using Machine Learning, First-Principles Calculations, and Kinetics Rate Theory

Ceramic waste forms are designed to immobilize radionuclides for permanent disposal in geological repositories. One of the principal criteria for the effective incorporation of waste elements is their compatibility with the host material. In terms of performance under environmental conditions, the resistance of the waste forms to degradation over long periods of time is a critical concern when they are exposed to natural environments. Due to their unique crystallographic features and behavior in nature environment as exemplified by their natural analogues, ceramic waste forms are capable of incorporating problematic nuclear waste elements while showing promising chemical durability in aqueous environments. Recent studies of apatite- and hollandite-structured waste forms demonstrated an approach that can predict the compositions of ceramic waste forms and their long-term dissolution rate by a combination of computational techniques including machine learning, first-principles thermodynamics calculations, and modeling using kinetic rate equations based on critical laboratory experiments. By integrating the predictions of elemental incorporation and degradation kinetics in a holistic framework, the approach could be promising for the design of advanced ceramic waste forms with optimized incorporation capacity and environmental degradation performance. Such an approach could provide a path for accelerated ceramic waste form development and performance prediction for problematic nuclear waste elements.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
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 NTRS1986

A feasibility assessment of nuclear reactor power system concepts for the NASA Growth Space Station

A preliminary feasibility assessment of the integration of reactor power system concepts with a projected growth Space Station architecture was conducted to address a variety of installation, operational, disposition and safety issues. A previous NASA sponsored study, which showed the advantages of Space Station - attached concepts, served as the basis for this study. A study methodology was defined and implemented to assess compatible combinations of reactor power installation concepts, disposal destinations, and propulsion methods. Three installation concepts that met a set of integration criteria were characterized from a configuration and operational viewpoint, with end-of-life disposal mass identified. Disposal destinations that met current aerospace nuclear safety criteria were identified and characterized from an operational and energy requirements viewpoint, with delta-V energy requirement as a key parameter. Chemical propulsion methods that met current and near-term application criteria were identified and payload mass and delta-V capabilities were characterized. These capabilities were matched against concept disposal mass and destination delta-V requirements to provide a feasibility of each combination.

Bloomfield, H. S.↗
NASA NTRS1987

A feasibility assessment of installation, operation and disposal options for nuclear reactor power system concepts for a NASA growth space station

A preliminary feasibility assessment of the integration of reactor power system concepts with a projected growth space station architecture was conducted to address a variety of installation, operational disposition, and safety issues. A previous NASA sponsored study, which showed the advantages of space station - attached concepts, served as the basis for this study. A study methodology was defined and implemented to assess compatible combinations of reactor power installation concepts, disposal destinations, and propulsion methods. Three installation concepts that met a set of integration criteria were characterized from a configuration and operational viewpoint, with end-of-life disposal mass identified. Disposal destinations that met current aerospace nuclear safety criteria were identified and characterized from an operational and energy requirements viewpoint, with delta-V energy requirement as a key parameter. Chemical propulsion methods that met current and near-term application criteria were identified and payload mass and delta-V capabilities were characterized. These capabilities were matched against concept disposal mass and destination delta-V requirements to provide the feasibility of each combination.

Bloomfield, Harvey S.↗
NASA NTRS1992

Long-term corrosion evaluation of stainless steels in Space Shuttle iodinated resin and water

The effects of stainless steel exposure to iodinated water is a concern in developing the Integrated Water System (IWS) for Space Station Freedom. The IWS has a life requirement of 30 years, but the effects of general and localized corrosion over such a long period have not been determined for the candidate materials. In 1978, Umpqua Research Center immersed stainless steel 316L, 321, and 347 specimens in a solution of deionized water and the Space Shuttle microbial check valve resin. In April 1990, the solution was chemically analyzed to determine the level of corrosion formed, and the surface of each specimen was examined with scanning electron microscopy and metallography to determine the extent of general and pitting corrosion. This examination showed that the attack on the stainless steels was negligible and never penetrated past the first grain boundary layer. Of the three alloys, 316L performed the best; however, all three materials proved to be compatible with an aqueous iodine environment. In addition to the specimens exposed to aqueous iodine, a stainless steel specimen (unspecified alloy) was exposed to moist microbial check valve resin and air for a comparable period. This environment allowed contact of the metal to the resin as well as to the iodine vapor. Since the particular stainless steel alloy was not known, energy dispersive spectroscopy was used to determine that this alloy was stainless steel 301. The intergranular corrosion found on the specimen was limited to the first grain boundary layer.

Krohn, Douglas D.↗
NASA NTRS2005

Heat Transfer and Thermal Stability Research for Advanced Hydrocarbon Fuel Technologies

In recent years there has been increased interest in the development of a new generation of high performance boost rocket engines. These efforts, which will represent a substantial advancement in boost engine technology over that developed for the Space Shuttle Main Engines in the early 1970s, are being pursued both at NASA and the United States Air Force. NASA, under its Space Launch Initiative s Next Generation Launch Technology Program, is investigating the feasibility of developing a highly reliable, long-life, liquid oxygen/kerosene (RP-1) rocket engine for launch vehicles. One of the top technical risks to any engine program employing hydrocarbon fuels is the potential for fuel thermal stability and material compatibility problems to occur under the high-pressure, high-temperature conditions required for regenerative fuel cooling of the engine combustion chamber and nozzle. Decreased heat transfer due to carbon deposits forming on wetted fuel components, corrosion of materials common in engine construction (copper based alloys), and corrosion induced pressure drop increases have all been observed in laboratory tests simulating rocket engine cooling channels. To mitigate these risks, the knowledge of how these fuels behave in high temperature environments must be obtained. Currently, due to the complexity of the physical and chemical process occurring, the only way to accomplish this is empirically. Heated tube testing is a well-established method of experimentally determining the thermal stability and heat transfer characteristics of hydrocarbon fuels. The popularity of this method stems from the low cost incurred in testing when compared to hot fire engine tests, the ability to have greater control over experimental conditions, and the accessibility of the test section, facilitating easy instrumentation. These benefits make heated tube testing the best alternative to hot fire engine testing for thermal stability and heat transfer research. This investigation used the Heated Tube Facility at the NASA Glenn Research Center to perform a thermal stability and heat transfer characterization of RP-1 in an environment simulating that of a high chamber pressure, regenerative cooled rocket engine. The first step in the research was to investigate the carbon deposition process of previous heated tube experiments by performing scanning electron microscopic analysis in conjunction with energy dispersive spectroscopy on the tube sections. This analysis gave insight into the carbon deposition process and the effect that test conditions played in the formation of deleterious coke. Furthermore, several different formations were observed and noted. One other crucial finding of this investigation was that in sulfur containing hydrocarbon fuels, the interaction of the sulfur components with copper based wall materials presented a significant corrosion problem. This problem in many cases was more life limiting than those posed by the carbon deposition process. The results of this microscopic analysis was detailed and presented at the December 2003 JANNAF Air-Breathing Propulsion Meeting as a Materials Compatibility and Thermal Stability Analysis of common Hydrocarbon Fuels (reference 1).

DeWitt, Kenneth↗
NASA NTRS1992

Effects of the chemical environment on the spectroscopic properties of clays: Applications for Mars

Laboratory studies of Mars soil analogs pose unique problems, since soils interact readily with their environment and exhibit variable characteristics depending on the environment. We have performed a series of experiments focusing on the spectral properties of clays and how they vary as a function of composition and environment, including examination of fundamental as well as overtone absorptions, that occur in the mid- and near-IR, respectively. Smectite clays have been selected in our laboratory experiments as a primary surface analog for Mars because of their compatibility with results of the Viking biology experiments, their stability under current martian conditions, and their compatibility with reflectance spectra of Mars. We prepared a number of monoionic montmorillonites in order to examine the influence of cations on the water molecules in the clay interlayer region. Moessbauer spectra of several montmorillonites with variable amounts of interlayer iron confirm the presence of ferrihydrite.

Bishop, Janice L.↗
DOE OSTI2026

Mass Spectrometer Transient Analysis

This software implements a complete preprocessing pipeline for transient mass spectrometry (MS) data collected during TAP (Temporal Analysis of Products) experiments. It is designed to extract chemically meaningful fluxes from overlapping ion signals by applying a calibrated defragmentation matrix and solving the resulting linear system using non-negative least squares (NNLS) regression. The core script, preprocess_mass_spec.py, performs the following operations: Gain correction: Applies amplifier gain scalars derived from inert-packed calibration pulses to normalize signal intensities across AMUs and acquisition settings. Background subtraction: Removes experiment baselines using user-defined time windows, ensuring compatibility with slow-diffusing species and preventing negative values that would interfere with NNLS. Options to subtract before and after defragmentation. Defragmentation: Constructs a fragmentation matrix A from zeroth moments of calibration pulses (equal molar gas:inert mixtures) and solves Ax=b at each time point, where b is the raw MS signal and x is the estimated species flux. The matrix is normalized to inert signals and accounts for instrument-specific fragmentation behavior. Pulse-mode handling: Supports both averaged and individual pulse modes, enabling statistical treatment of fluxes and calculation of standard deviations. Integration and output: Computes zeroth moments (integrated fluxes) and exports time-resolved and integrated data in CSV format, suitable for downstream kinetic modeling. The software is validated using both virtual TAP simulations (VTAP) and experimental data from propane dehydrogenation (PDH) on CrOx/Al2O3 catalysts. It preserves temporal resolution by applying NNLS point-by-point across the pulse duration (typically 6,000+ time slices per pulse), leveraging the linear superposition principle to reconstruct full flux profiles. The defragmented outputs are compatible with kinetic extraction methods such as the G and Y procedures, which are used to derive rate–concentration relationships from TAP data. The details of these validations are discussed in detail in the supporting manuscript and supporting information. Example data and output files are also included. The methodology is robust to experimental noise and drift, with calibration protocols that account for pulse size effects, MS aging, and inert gas normalization. The software is modular, reproducible, and tailored for high-throughput TAP-MS workflows in catalysis research.

Kristy, Stephen [Idaho National Laboratory (INL), ↗
NASA NTRS1997

Adhesion Performance of Solid Film Lubricants on Substrates Cleaned With Environmentally Compliant Cleaners

Solid film adhesion testing was used to determine the effect different environmentally compliant cleaners have on the adhesion properties of solid film lubricants used for several NASA programs. In an action to remove ozone depleting chemicals from aerospace processes, a replacement cleaner must be identified that does not affect the adhesion of solid film lubricants used on flight critical NASA hardware. ASTM D251083 Standard Test Method for Adhesion of Solid Film Lubricants was used to evaluate the cleaners. Two different lubricants - Inlox 88 and Boosterlube - were tested using various commercially available cleaners. Inlox 88 is produced by E/M Corporation and is a liquid oxygen compatible lubricant used in the Space Shuttle Main Engine, and Boosterlube is a new lubricant being implemented for use on the Space Shuttle Solid Rocket Booster. These lubricants were selected because of their specific use on flight critical NASA components. Results of this testing are presented in the paper.

Hall, P. B.↗
NASA NTRS1998

Measurement of OH, H2SO4, MSA, DMSO, DMSO2 on the NASA P-3B Aircraft

This project involves the deployment of a variety of unique aircraft measurements for the PEM-Tropics program. These measurements were all to be accomplished on a near simultaneous basis using a two channel selected ion chemical ionization mass spectrometer instrument. The first year of this project consisted of four components; improve and perform additional testing of the OH, H2SO4, and MSA instrument which had only flown on one previous mission (ACE-I); develop and test the vacuum and electronic hardware and software which would allow two independent mass spectrometer systems to be operated from a single instrument (one vacuum/pumping system); construct an aircraft compatible DMSO/DMS02 ion source and calibration system; and operate the above system on the NASA P-3B during PEM-Tropics. The first two of the components were to be accomplished at NCAR. The third component was to be completed at Georgia Tech and the fourth was to be conducted by researchers from both institutions on the NASA P-3B.

Eisele, F. L.↗
NASA NTRS2001

Atmospheric-Pressure-Spray, Chemical- Vapor-Deposited Thin-Film Materials Being Developed for High Power-to- Weight-Ratio Space Photovoltaic Applications

The key to achieving high specific power (watts per kilogram) space photovoltaic arrays is the development of high-efficiency thin-film solar cells that are fabricated on lightweight, space-qualified substrates such as Kapton (DuPont) or another polymer film. Cell efficiencies of 20 percent air mass zero (AM0) are required. One of the major obstacles to developing lightweight, flexible, thin-film solar cells is the unavailability of lightweight substrate or superstrate materials that are compatible with current deposition techniques. There are two solutions for working around this problem: (1) develop new substrate or superstrate materials that are compatible with current deposition techniques, or (2) develop new deposition techniques that are compatible with existing materials. The NASA Glenn Research Center has been focusing on the latter approach and has been developing a deposition technique for depositing thin-film absorbers at temperatures below 400 C.

Hepp, Aloysius F.↗
DOE OSTI2021

Physics-based, neural network force fields for reactive molecular dynamics: Investigation of carbene formation from [EMIM + ][OAc - ]

Reactive molecular dynamics simulations enable detailed understanding of solvent effects on chemical reaction mechanisms and reaction rates. While classical molecular dynamics using reactive force fields allows significantly longer simulation time scales and larger system sizes compared with ab initio molecular dynamics, constructing reactive force fields is a difficult and complex task. In this work, we describe a general approach following the Empirical Valence Bond (EVB) framework for constructing ab initio reactive force fields for condensed phase simulations by combining physics-based methods with neural networks (PB/NN). The physics-based terms ensure correct asymptotic behavior of electrostatic, polarization, and dispersion interactions, and are compatible with existing solvent force fields. Neural networks are utilized for versatile description of short-range orbital interactions within the transition state region, and accurate rendering of vibrational motion of the reacting complex. Herein, we demonstrate our methodology for a simple deprotonation reaction of the 1-ethyl-3-methylimidazolium (EMIM+) cation with acetate to form 1-ethyl- 3-methylimidazol-2-ylidene and acetic acid. Our PB/NN force field exhibits ~ 1 kJ/mol MAE accuracy within the transition state region for the gas-phase complex. To characterize solvent modulation of the reaction profile, we compute potentials of mean force (PMFs) for the gas-phase reaction as well as the reaction within a four ion cluster, and benchmark against ab initio molecular dynamics simulations. We find that the surrounding ionic environment significantly destabilizes formation of the carbene product, and we show that this effect is accurately captured by the reactive force field. By construction, the PB/NN potential may be directly employed for simulations of other solvents/chemical environments without additional parameterization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗