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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

Stable hydrogen and carbon isotope ratios of extractable hydrocarbons in the Murchison meteorite

A fairly fool-proof method to ensure that the compounds isolated from meteorites are truly part of the meteorites and not an artifact introduced by exposure to the terrestrial environment, storage, or handling is presented. The stable carbon and hydrogen isotope ratios in several of the chemical compounds extracted from the Murchison meteorite were measured. The results obtained by studying the amino acids in this meteorite gave very unusual hydrogen and carbon isotope ratios. The technique was extended to the different classes of hydrocarbons and the hydrocarbons were isolated using a variety of separation techniques. The results and methods used in this investigation are described in this two page paper.

Krishnamurthy, R. V.↗

Two new advanced forms of spectrometry for space and commercial applications

Reagentless ultraviolet absorption spectrometry (UVAS) and Liquid Atomic Emission Spectrometry (LAES) represent new forms of spectrometry with extensive potential in both space and commercial applications. Originally developed under KSC sponsorship for monitoring nutrient solutions for the Controlled Ecological Life Support System (CELSS), both UVAS and LAES have extensive analytical capabilities for both organic and inorganic chemical compounds. Both forms of instrumentation involve the use of remote fiber optic probes and real-time measurements for on-line process monitoring. Commercial applications exist primarily in environmental analysis and for process control in the chemical, pulp and paper, food processing, metal plating, and water/wastewater treatment industries.

Schlager, Kenneth J.↗

Describing adsorption of benzene, thiophene, and xenon on coinage metals by using the Zaremba–Kohn theory-based model

Semilocal (SL) density functional approximations (DFAs) are widely applied but have limitations due to their inability to incorporate long-range van der Waals (vdW) interaction. Non-local functionals (vdW-DF, VV10, and rVV10) or empirical methods (DFT+D, DFT+vdW, and DFT+MBD) are used with SL-DFAs to account for such missing interaction. The physisorption of a molecule on the surface of the coinage metals (Cu, Ag, and Au) is a typical example of systems where vdW interaction is significant. However, it is difficult to find a general method that reasonably describes both adsorption energy and geometry of even the simple prototypes of cyclic and heterocyclic aromatic molecules such as benzene (C 6 H 6 ) and thiophene (C 4 H 4 S), respectively, with reasonable accuracy. Here, we present an alternative scheme based on Zaremba–Kohn theory, called DFT+vdW-dZK. We show that unlike other popular methods, DFT+vdW-dZK and particularly SCAN+vdW-dZK give an accurate description of the physisorption of a rare-gas atom (xenon) and two small albeit diverse prototype organic molecules on the (111) surfaces of the coinage metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Chemical Kinetics of the TPS and Base Bleeding During Flight Test

The present research deals with thermal degradation of polyurethane foam (PUF) during flight test. Model of thermal decomposition was developed that accounts for polyurethane kinetics parameters extracted from thermogravimetric analyses and radial heat losses to the surrounding environment. The model predicts mass loss of foam, the temperature and kinetic of release of the exhaust gases and char as function of heat and radiation loads. When PUF is heated, urethane bond break into polyol and isocyanate. In the first stage, isocyanate pyrolyses and oxidizes. As a result, the thermo-char and oil droplets (yellow smoke) are released. In the second decomposition stage, pyrolysis and oxidization of liquid polyol occur. Next, the kinetics of chemical compound release and the information about the reactions occurring in the base area are coupled to the CFD simulations of the base flow in a single first stage motor vertically stacked vehicle configuration. The CFD simulations are performed to estimate the contribution of the hot out-gassing, chemical reactions, and char oxidation to the temperature rise of the base flow. The results of simulations are compared with the flight test data.

Osipov, Viatcheslav↗

The Arizona Radio Observatory 1 mm Spectral Survey of IRC (plus)10216 and VY Canis Majoris (215-285 GHz)

A low noise (1(sigma) rms approx. 3 mK) 1. nun spectral survey (214.5-285.5 GHz) of the oxygen-rich supergiant VY Canis Majoris and the carbon-rich asymptotic giant branch star IRC +10216 has been conducted using the Arizona Radio Observatory's 10 m Submillimeter Telescope. Here the complete data set is presented. This study, carried out with a new ALMA-type receiver, marks the first continuous band scan of an O-rich circumstellar envelope, and the most sensitive survey to date of IRC +10216. In VY CMa, 130 distinct molecular lines were detected, 14 of which cannot be identified; in IRC +10216, 717 lines were observed, with 126 features remaining unidentified. In the 1 mm bands of VY CMa and IRC +10216, emission is present from 18 and 32 different chemical compounds, respectively, with 10 species common to both sources. Many narrow emission lines were observed in both circumstellar shells, arising from vibrationally excited molecules and from refractory-containing species. Line profiles in VY CMa also exhibit a variety of different shapes, caused by the complex, asymmetric outflow of this object. The survey highlights the fact that C-rich and O-rich circumstellar envelopes are chemically interesting, and both are sources of new interstellar molecules. The high number of unidentified lines and the unreliable, rest frequencies for known species such as NaCN indicate the need for additional laboratory spectroscopy studies.

Tenenbaum, E. D.↗

HT Model Dataset

This website contains the dataset that was used for writing the manuscript "HT Model: Using the Molecular Transformer for predicting hydrotreating reactions" (PNNL-SA-186589) The dataset includes a collection of hydrotreating reactions compiled from 41 peer-reviewed literature sources. These sources contain experimental data related to hydrotreating reactions. These reactions involve the reaction of chemical compounds with hydrogen gas in the presence of a catalyst to remove heteroatoms or to convert specific functional groups. The dataset contains reactions both with and without reaction conditions. Reaction conditions refer to the specific parameters under which the reaction takes place, such as temperature and pressure. For each reaction, the dataset includes both SMILES and SELFIES representations. SMILES (Simplified Molecular Input Line Entry System) and SELFIES (SELF-referencIng Embedded Strings) are two popular notations used to represent chemical structures in a compact and standardized format. The dataset was created with the aim of training a predictive model, specifically using the Molecular Transformer architecture.

bioprocessing, hydrotreating, deep learning algori↗

An investigation of chemically-induced improvement in saturation moisture characteristics of epoxies

MY-720/DDS epoxy samples were treated with three selected chemical compounds to render the active H-sites inactive for moisture absorption. Treating the epoxy castings with acetyl chloride and dichlorodimethyl silane leads only to surface changes indicating that these molecules are too large to penetrate the epoxy castings. Boron trifluoride, on the other hand, does penetrate the epoxy chain as is indicated by the formation of green domains in the interior of the castings. However, the process of saturating the specimens with moisture appears to leach out the chemical additives--thereby nullifying their possible ameliorative effects.

Singh, J. J.↗

Airborne Tropical TRopopause EXperiment (ATTREX) 2014 Western Pacific Campaign

The NASA Airborne Tropical TRopopause EXperiment (ATTREX) is a series of airborne campaigns focused on understanding physical processes in the Tropical Tropopause Layer (TTL) and their role in atmospheric chemistry and climate. ATTREX is using the high-altitude, long-duration NASA Global Hawk Unmanned Air System to make in situ and remote-sensing measurements spanning the Pacific. A particular ATTREX emphasis is to better understand the dehydration of air as it passes through the cold tropical tropopause region. The ATTREX payload contains 12 in situ and remote sensing instruments that measure water vapor, carbon dioxide, methane, nonmethane hydrocarbons, sulfur hexafluoride, chlorofluorocarbons, nitrous oxide), reactive chemical compounds (ozone, bromine, nitrous oxide), meteorological parameters, and radiative fluxes. During January-March, 2014, the Global Hawk was deployed to Guam for ATTREX flights. Six science flights were conducted from Guam (in addition to the transits across the Pacific), resulting in over 100 hours of Western Pacific TTL sampling and about 180 vertical profiles through the TTL. I will provide an overview of the dataset, with examples of the measurements including meteorological parameters, clouds and water vapor, and chemical tracers.

Airborne↗

No Organic Compounds on Mars? Understanding the Structure of Spiral Galaxies

A prime goal of the Viking missions to Mars is to search for life on that planet. Each of the two landers incorporate three specific life-detection experiments, and all have operated successfully. However, as any newspaper reader knows, the results are ambiguous, in that some experiments suggest a highly active martian biology while others appear to indicate that the samples are sterile. It would be premature to conclude from the results of the biological experiments that martian life forms have definitely been detected. In addition, the picture is clouded by unexpected results from another Viking experiment, which is designed to detect organic and inorganic chemical compounds in the martian soil. In Science for 1 October 1976, K. Biemann of MIT and ten of his colleagues report the first results from the Viking 1 Gas-Chromatograph/Mass Spectrometer (GCMS) experiment.

Morrison, Nancy D.↗

Orientation Sensitive SEIRA Sensors Based on Single-Walled Carbon Nanotube Near Fields

Molecular vibrations that bear information about intrinsic properties of chemical compounds are challenging to detect at submonolayer densities. Surface-enhanced infrared absorption (SEIRA) spectroscopy has been proven to be a viable approach to enhance and detect weak vibration signals. Here, in this study, we report a SEIRA sensor based on mid-infrared surface plasmon resonances supported by single-walled carbon nanotubes (SWCNTs). Due to the 1D nature of SWCNTs, their plasmon modes are highly polarized with the electromagnetic fields spatially confined to nanometer scales. Leveraging these characteristics of SWCNTs, we observe a polarization selective coupling between their surface plasmons and vibrational modes of chemical bonds introduced onto their surfaces. A maximum modulation of similar to 15% to the plasmon resonance peak is obtained for a submonolayer chemical group coverage. These findings suggest that SWCNTs may potentially serve as a highly sensitive SEIRA platform for revealing intricate information about molecular compositions and bond orientations.

36 MATERIALS SCIENCE↗

Spacecraft Maximum Allowable Concentrations for Airborne Contaminants: Revision B

The enclosed table lists official Spacecraft Maximum Allowable Concentrations (SMACs) for selected airborne contaminants. They are based upon experiments conducted at standard pressure and oxygen environments and may or may not be applicable to altered atmospheres. These are guideline values set by the National Aeronautics and Space Administration (NASA)/Johnson Space Center (JSC) Toxicology Group in cooperation with the National Research Council Committee on Toxicology (NRCCOT) or through publication in the peer-reviewed scientific literature. Based on documented guidance (NRC, 1992; NRC, 2016), NASA has established SMACs for 60 chemical compounds that are particularly relevant to atmospheric contamination of the International Space Station (ISS) and targets of Exploration. Some long‐term limits (1000‐days) have also been established to support manned deep‐space exploration. Summaries of these SMACs are presented in tabular form as part of this publication. Short-term (1- and 24-hour) SMACs apply to off nominal situations, such as accidental releases aboard a spacecraft. These limits permit risk of minor, reversible effects, such as mild mucosal irritation. In contrast, the long term SMACs are set to fully protect healthy crewmembers from adverse effects resulting from continuous exposure to specific air pollutants for up to 1000 days. Because allergic reactions or chemical idiosyncrasy to certain airborne pollutants are very difficult to predict, crewmembers with allergies or unusual sensitivity to trace pollutants may not be afforded complete protection, even when long-term SMACs are not exceeded. Conversely, exceedance of a SMAC does not mean that health impairment is certain (there are many other factors that influence ultimate health outcomes), although it does indicate that the crew may be subject to increased risks that must be closely evaluated. Environmental pollutant control to mitigate exposure will likely be triggered.

SMACs↗

Elemental Analysis of the JSC Mars-1 Soil Simulant using Laser Ablation and Magnetic Separation

Future long-duration missions to Mars require capabilities in terms of manufacture of structures and chemical compounds essential for human habitat and exploratory activities. Currently, it is not feasible to import all the required raw and finished materials from Earth. In fact, essential items such as structural members as well as various gases for human consumption and material processing need to be largely extracted from the available planetary resources. The resources on Mars include its soil and rocks, its atmosphere and the polar caps. Mars atmosphere consists of 95% carbon dioxide and the balance contains small percentages of oxygen, nitrogen, and argon. The Mars regolith contains many metal oxides in various mineralogical forms. Presently, Martian soil samples are not available. However, a closely matched Martian soil simulant developed by the Johnson Space Center has been available for scientific research and engineering studies. The chemical makeup of this simulant is compared with the data from Viking Lander and Path Finder missions are shown..

Nasab, Ahab S.↗

Au147(SPh)30(PPh3)12: A Geometrically Closed, but Electronically Open Triple‐Shell Icosahedral Gold Cluster and its Geometrically Open Counterpart

The aesthetic platonic solids have been known since ancient times, and the structure of all five platonic solids is also found in chemical compounds. While gold sub-nanometer clusters and gold nanoparticles with an icosahedral structure have been known for a long time to exist, a multi-shell icosahedral gold cluster at the intermediate size between 13 and thousands of atoms has been elusive. Here we present the synthesis and crystallographic characterization of the first triple-shell icosahedral metal cluster, Au147(SPh)30(PPh3)12 1. The gold core in 1 is stabilized by phosphines and thiolates, but surprisingly no staple motifs are formed. A second cluster, Au146(SPh)30(PPh3)12 2, cocrystallizes and is identified as having a closed electronic shell but can be considered as a geometrically open pendant of 1. The unique clusters are characterized experimentally by EDX, UV/vis, DLS, and EPR and theoretically by quantum chemical calculations.

Strienz, Markus↗

Time-Gated Raman Spectroscopy (Intern Final Report)

Time-gated Raman spectroscopy is a powerful tool for rapid non-destructive analysis of chemical compounds, particularly when combined with other investigative methods. Time-gating the signal obtained from a sample during Raman spectroscopy allows for the removal of background emission and black body radiation, improving clarity and accuracy of scans. The main objectives of this project were to prove the lab’s time-gated Raman spectroscopy system works as proof of concept and to make select improvements to the in-house LabVIEW software used to run the time-gated system. This time-gated system will be added to the CTK’s TAP reactors in the future, but this is out of the scope of this internship project. This research is important, as understanding the mechanisms behind catalysts leads to designing better systems/materials and the perfection of catalysts, and energy-efficient chemical manufacturing is key when designing a greener future. The research for this project was done with samples at both ambient conditions in sample holders and at operando conditions (i.e., high temperature, unsteady-state) inside a small-volume chemical reactor. Numerous spectro-kinetic scans of the catalysts were obtained, but the advanced dynamics of these systems are still being interpreted. There is data that demonstrates that the time-gated system is correctly rejecting emission from samples, and one can observe real-time changes in the signal from the sample, due to coking or changes induced by redox chemistry. Chemical manufacturers and the planet are the main beneficiaries of catalysis research, as better catalysts will reduce carbon emissions.

36 MATERIALS SCIENCE↗

Advancing Enhanced Raman Spectroscopy to Detect and Measure NOW Pheromones (CPRB 2022 proposal)

Insect sex pheromones are chemical compounds that insects release to attract their partners over distances of hundreds of meters or even kilometers, in complete darkness and without any audible signals. Use of synthetic forms of key compounds have in some cases become an essential component of monitoring and/or managing key pests of agricultural crops, including navel orangeworm (Amyelois transitella) (NOW) in California tree nuts. These pheromone-based strategies can include monitoring, mating disruption, mass trapping, attract-and-kill and push-pull. There are currently multiple commercially available mating disruption products available for NOW and recent studies have demonstrated that they can be effectively used to reduce crop damage by this pest. Just how mating disruption works is not fully established and likely varies across products and target species. For instance, the extent to which synthetic pheromones compete with natural pheromone is not well understood, or in the case of monitoring, how efficaciously the insect follows the diffusing plumes, especially across large blocks and at plot borders. Furthermore, there may be specific conditions under which poor or impeded diffusion of synthetic pheromone diminishes the disruption effect, which could result in some males effectively locating females for reproduction. At the same time, many commercially available synthetic lures are also available, and growers have been effectively using them to track population development – although the attractive range of these lures remains unclear. That is, while pheromone lures can attract many moths, the relationship between trap capture and local populations, much less crop damage, remains unclear. Regardless of the emission source (aerosol puffers, meso emitters, lures etc.), we currently lack the ability to fully understand how these synthetic pheromone compounds diffuse away from their point-source of emission – and subsequently how this might affect the efficacy of mating disruption and/or the accuracy of monitoring efforts. Raman spectroscopy (RS) may offer a means to detect synthetic pheromone because of its analytical properties and recent technological advancements. In combination with nanostructured probes, RS has a demonstrated capability to detect volatiles at extremely low concentrations. While other methods for detecting pheromones have proven to be successful, such analytical methods like mass spectrometry (MS) gas chromatography (GC) require sampling in the fields and are not real-time. Other methods such as EAG/ EAD are also invasive (use antennas) but are of course valuable. Opto-electronic, micro and nano sensors just recently enticed interest. We fall in this latter category, proposing the use of optical spectroscopy (Raman) in a fiber aided by nanostructures to provide a chemical fingerprint without transductions and in real-time (i.e. no sampling). To date, we have been able to generate Raman signatures for the main chemicals in synthetic pheromones (a first for science, to the best of our knowledge), observe their trends at different concentrations, and also provide a clear distinction of such signatures in mixed samples via Principal Component Analysis (PCA) – all of which strengthens our conclusions on the ability of RS to detect emissions in more realistic conditions. We also established processes to enhance the detection sensitivity via preconcentration with Solid Phase Micro Extraction (SPME) fibers and Surface Enhanced Raman Spectroscopy (SERS) to increase the overall optical signals. Furthermore, we explored limitations and requirements for detecting from dispensers, lures, or live moths, including Dept. of Energy and CA State regulatory approvals. Finally, we setup some of our first “orchard in a box” experiments to measure pheromone diffusion along with developing appropriate models.

42 ENGINEERING↗

Spacecraft Maximum Allowable Concentrations for Airborne Contaminants: Revision C

The enclosed table lists official Spacecraft Maximum Allowable Concentrations (SMACs) for selected airborne contaminants. They are based upon experiments conducted at standard pressure and oxygen environments and may or may not be applicable to altered atmospheres. The values listed in this summary document are applicable only to ambient conditions at standard temperature and oxygen (14.7 psi and 21% O2 at 25°C). These are guideline values set by the National Aeronautics and Space Administration (NASA)/Johnson Space Center (JSC) Toxicology Group in cooperation with the National Research Council Committee on Toxicology (NRCCOT), through publication in the peer- reviewed scientific literature, or NASA Technical Memoranda. Based on documented guidance (NRC, 1992; NRC, 2016), NASA has established SMACs for 58 chemical compounds that are particularly relevant to atmospheric contamination of the International Space Station (ISS) and targets of Exploration. Some long-term limits (1000-days) have also been established to support manned deep-space exploration. Summaries of these SMACs are presented in tabular form as part of this publication. This document provides a tabular summary of values that have been previously established based on guidelines established by NASA and the National Research Council’s Committee on Toxicology and vetted and published through the NRCCOT and/or non-NASA scientific literature and NASA Technical Memoranda. Short‐term (1‐ and 24‐hour) SMACs apply to off‐nominal situations, such as accidental releases aboard a spacecraft. These limits permit risk of minor, reversible effects, such as mild mucosal irritation. In contrast, the long‐term SMACs are set to fully protect healthy crewmembers from adverse effects resulting from continuous exposure to specific air pollutants for up to 1000 days. Because allergic reactions or chemical idiosyncrasy to certain airborne pollutants are very difficult to predict, crewmembers with allergies or unusual sensitivity to trace pollutants may not be afforded complete protection, even when long‐term SMACs are not exceeded.

SMACs↗

QM7-X, a comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules

We introduce QM7-X, a comprehensive dataset of 42 physicochemical properties for ≈4.2 million equilibrium and non-equilibrium structures of small organic molecules with up to seven non-hydrogen (C, N, O, S, Cl) atoms. To span this fundamentally important region of chemical compound space (CCS), QM7-X includes an exhaustive sampling of (meta-)stable equilibrium structures—comprised of constitutional/structural isomers and stereoisomers, e.g., enantiomers and diastereomers (including cis-/trans- and conformational isomers)—as well as 100 non-equilibrium structural variations thereof to reach a total of ≈4.2 million molecular structures. Computed at the tightly converged quantum-mechanical PBE0+MBD level of theory, QM7-X contains global (molecular) and local (atom-in-a-molecule) properties ranging from ground state quantities (such as atomization energies and dipole moments) to response quantities (such as polarizability tensors and dispersion coefficients). By providing a systematic, extensive, and tightly-converged dataset of quantum-mechanically computed physicochemical properties, we expect that QM7-X will play a critical role in the development of next-generation machine-learning based models for exploring greater swaths of CCS and performing in silico design of molecules with targeted properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗