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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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NASA NTRS2012

Submillimetric Spectroscopic Observations of Volatiles in Comet C-2004 Q2 (Machholz)

Submillimeter spectroscopic observations of comets provide an important tool for understanding their chemical composition and enable a taxonomic classification. Aims. We aim to determine the production rates of several parent- and product volatiles and the C-12/C-13 isotopic carbon ratio in the long-period comet C/2004 Q2 (Machholz), which is likely to originate from the Oort Cloud. Methods. The line emission from several molecules in the coma was measured with high signal-to-noise ratio in January 2005 at heliocentric distance of 1.2 AU by means of high-resolution spectroscopic observations using the Submillimeter Telescope (SMT) at the Arizona Radio Observatory (ARO). Results. We have obtained production rates of several volatiles (CH3OH, HCN, H(sup 13)CN, HNC, H2CO, CO, and CS) by comparing the observed and simulated line-integrated intensities. We calculated the synthetic profiles using a radiative transfer code that includes collisions between neutrals and electrons, and the effects of radiative pumping of the fundamental vibrational levels by solar infrared radiation. Furthermore, multiline observations of the CH3OH J = 7-6 series allow us to estimate the rotational temperature using the rotation diagram technique. We find that the CH3OH population distribution of the levels sampled by these lines can be described by a rotational temperature of 40 +/- 3 K. Derived mixing ratios relative to hydrogen cyanide are CO/CH3OH/H2CO/CS/HNC/HC-13N/HCN= 30.9/24.6/4.8/0.57/0.031/0.013/1 assuming a pointing offset of 8" due to the uncertain ephemeris at the time of the observations and the telescope pointing error. Conclusions. The measured relative molecular abundances in C/2004 Q2 (Machholz) are between low- to typical values of those obtained in Oort Cloud comets, suggesting that it has visited the inner solar system previously and undergone thermal processing. The HNC/HCN abundance ratio of approx 3.1% is comparable to that found in other comets, accounting for the dependence on the heliocentric distance, and could possibly be explained by ion-molecule chemical processes in the low-temperature atmosphere. From a tentative HC-13N detection, the measured value of 97 +/- 30 for the HC-12N/HC-13N isotopologue pair is consistent with a telluric value. The outgassing variability observed in the HCN production rates over a period of two hours is consistent with the rotation of the nucleus derived using different observational techniques.

chemical composition↗
NASA NTRSDate not supplied

M2-SCREAM: A Stratospheric Composition Reanalysis of Aura MLS

Stratospheric composition and transport patterns are changing because of increasing greenhouse gas concentrations and declining levels of ozone depleting substances. Superimposed on forced trends are: dynamical variability at a range of time scales and unforeseen perturbations such as those resulting from injections of volcanic material and smoke from PyroCb events. Chemical reanalyses can be powerful tools for studying the composition of the stratosphere and disentangling forced responses from internal variability. This presentation introduces a new chemical reanalysis of stratospheric constituents developed and produced at NASA’s Global Modeling and Assimilation Office (GMAO) using the recently developed GMAO Constituent Data Assimilation System. Called the MERRA-2 Stratospheric Composition Reanalysis with Aura MLS (M2-SCREAM), this reanalysis consists of assimilated global three-dimensional fields of stratospheric ozone, water vapor, hydrogen chloride (HCl), nitric acid (HNO3) and nitrous oxide (N2O) mixing ratios and covers the period since the beginning of MLS observations in September 2004 to the present. M2-SCREAM assimilates version 4.2 MLS profiles of the five constituents alongside total ozone column from the Ozone Monitoring Instrument. The dynamics and tropospheric water vapor are constrained by assimilated meteorological fields from MERRA-2. The assimilated constituent fields and meteorology are provided to users at a 50-km horizontal resolution and a three-hourly frequency. Monthly analysis uncertainties and flags are also provided to the users. M2-SCREAM is an accurate and dynamically consistent high-resolution data record of the five constituents, all of which are of primary importance to stratospheric chemistry and transport studies. We will present a description of M2-SCREAM and selected results of a process-based evaluation of this product using independent data. As an illustration, we will discuss the perturbation to stratospheric composition from the eruption of Hunga Tonga–Hunga Ha'apai in January 2022 as seen in the reanalysis. We will also propose potential scientific applications of M2-SCREAM and outline plans for an upcoming comprehensive composition reanalysis that is being developed at NASA GMAO.

MERRA-2↗
NASA NTRS1989

DAWN (Design Assistant Workstation) for advanced physical-chemical life support systems

This paper reports the results of a project supported by the National Aeronautics and Space Administration, Office of Aeronautics and Space Technology (NASA-OAST) under the Advanced Life Support Development Program. It is an initial attempt to integrate artificial intelligence techniques (via expert systems) with conventional quantitative modeling tools for advanced physical-chemical life support systems. The addition of artificial intelligence techniques will assist the designer in the definition and simulation of loosely/well-defined life support processes/problems as well as assist in the capture of design knowledge, both quantitative and qualitative. Expert system and conventional modeling tools are integrated to provide a design workstation that assists the engineer/scientist in creating, evaluating, documenting and optimizing physical-chemical life support systems for short-term and extended duration missions.

Rudokas, Mary R.↗
NASA NTRS1990

Diamond Coatings

Advances in materials technology have demonstrated that it is possible to get the advantages of diamond in a number of applications without the cost penalty, by coating and chemically bonding an inexpensive substrate with a thin film of diamond-like carbon (DLC). Diamond films offer tremendous technical and economic potential in such advances as chemically inert protective coatings; machine tools and parts capable of resisting wear 10 times longer; ball bearings and metal cutting tools; a broad variety of optical instruments and systems; and consumer products. Among the American companies engaged in DLC commercialization is Diamonex, Inc., a diamond coating spinoff of Air Products and Chemicals, Inc. Along with its own proprietary technology for both polycrystalline diamond and DLC coatings, Diamonex is using, under an exclusive license, NASA technology for depositing DLC on a substrate. Diamonex is developing, and offering commercially, under the trade name Diamond Aegis, a line of polycrystalline diamond-coated products that can be custom tailored for optical, electronic and engineering applications. Diamonex's initial focus is on optical products and the first commercial product is expected in late 1990. Other target applications include electronic heat sink substrates, x-ray lithography masks, metal cutting tools and bearings.

Source record↗
NASA NTRS2009

Status and Mission Applicability of NASA's In-Space Propulsion Technology Project

The In-Space Propulsion Technology (ISPT) project develops propulsion technologies that will enable or enhance NASA robotic science missions. Since 2001, the ISPT project developed and delivered products to assist technology infusion and quantify mission applicability and benefits through mission analysis and tools. These in-space propulsion technologies are applicable, and potentially enabling for flagship destinations currently under evaluation, as well as having broad applicability to future Discovery and New Frontiers mission solicitations. This paper provides status of the technology development, near-term mission benefits, applicability, and availability of in-space propulsion technologies in the areas of advanced chemical thrusters, electric propulsion, aerocapture, and systems analysis tools. The current chemical propulsion investment is on the high-temperature Advanced Material Bipropellant Rocket (AMBR) engine providing higher performance for lower cost. Investments in electric propulsion technologies focused on completing NASA's Evolutionary Xenon Thruster (NEXT) ion propulsion system, a 0.6-7 kW throttle-able gridded ion system, and the High Voltage Hall Accelerator (HiVHAC) thruster, which is a mid-term product specifically designed for a low-cost electric propulsion option. Aerocapture investments developed a family of thermal protections system materials and structures; guidance, navigation, and control models of blunt-body rigid aeroshells; atmospheric models for Earth, Titan, Mars and Venus; and models for aerothermal effects. In 2009 ISPT started the development of propulsion technologies that would enable future sample return missions. The paper describes the ISPT project's future focus on propulsion for sample return missions. The future technology development areas for ISPT is: Planetary Ascent Vehicles (PAV), with a Mars Ascent Vehicle (MAV) being the initial development focus; multi-mission technologies for Earth Entry Vehicles (MMEEV) needed for sample return missions from many different destinations; propulsion for Earth Return Vehicles (ERV), transfer stages to the destination, and Electric Propulsion for sample return and low cost missions; and Systems/Mission Analysis focused on sample return propulsion. The ISPT project is funded by NASA's Science Mission Directorate (SMD).

Anderson, David J.↗
NASA NTRS2009

The NASA In-Space Propulsion Technology Project, Products, and Mission Applicability

The In-Space Propulsion Technology (ISPT) Project, funded by NASA s Science Mission Directorate (SMD), is continuing to invest in propulsion technologies that will enable or enhance NASA robotic science missions. This overview provides development status, near-term mission benefits, applicability, and availability of in-space propulsion technologies in the areas of aerocapture, electric propulsion, advanced chemical thrusters, and systems analysis tools. Aerocapture investments improved: guidance, navigation, and control models of blunt-body rigid aeroshells; atmospheric models for Earth, Titan, Mars, and Venus; and models for aerothermal effects. Investments in electric propulsion technologies focused on completing NASA s Evolutionary Xenon Thruster (NEXT) ion propulsion system, a 0.6 to 7 kW throttle-able gridded ion system. The project is also concluding its High Voltage Hall Accelerator (HiVHAC) mid-term product specifically designed for a low-cost electric propulsion option. The primary chemical propulsion investment is on the high-temperature Advanced Material Bipropellant Rocket (AMBR) engine providing higher performance for lower cost. The project is also delivering products to assist technology infusion and quantify mission applicability and benefits through mission analysis and tools. In-space propulsion technologies are applicable, and potentially enabling for flagship destinations currently under evaluation, as well as having broad applicability to future Discovery and New Frontiers mission solicitations.

Anderson, David J.↗
NASA NTRS2008

NASA's In-Space Propulsion Technology Project Overview, Near-term Products and Mission Applicability

The In-Space Propulsion Technology (ISPT) Project, funded by NASA's Science Mission Directorate (SMD), is continuing to invest in propulsion technologies that will enable or enhance NASA robotic science missions. This overview provides development status, near-term mission benefits, applicability, and availability of in-space propulsion technologies in the areas of aerocapture, electric propulsion, advanced chemical thrusters, and systems analysis tools. Aerocapture investments improved (1) guidance, navigation, and control models of blunt-body rigid aeroshells, 2) atmospheric models for Earth, Titan, Mars and Venus, and 3) models for aerothermal effects. Investments in electric propulsion technologies focused on completing NASA s Evolutionary Xenon Thruster (NEXT) ion propulsion system, a 0.6-7 kW throttle-able gridded ion system. The project is also concluding its High Voltage Hall Accelerator (HiVHAC) mid-term product specifically designed for a low-cost electric propulsion option. The primary chemical propulsion investment is on the high-temperature Advanced Material Bipropellant Rocket (AMBR) engine providing higher performance for lower cost. The project is also delivering products to assist technology infusion and quantify mission applicability and benefits through mission analysis and tools. In-space propulsion technologies are applicable, and potentially enabling for flagship destinations currently under evaluation, as well as having broad applicability to future Discovery and New Frontiers mission solicitations.

Dankanich, John↗
NASA NTRS2009

Astrochemical Modeling In the ALMA Era

Interstellar chemistry provides a natural laboratory for studying exotic species and processes at densities, temperatures, and reaction rates, that are difficult or impractical to address in the laboratory. Thus, many chemical reactions considered too slow by the standards of terrestrial chemistry, can be observed' and modeled. Various proposals concerning the nature and chemistry of complex interstellar organic molecules will be described. Catalytic reactions on grain surfaces can, in principle, lead to a large variety of species and this has motivated many laboratory and theoretical studies. Gas phase processes may also build large species in molecular clouds. Future laboratory data and computational tools needed to construct accurate chemical models of various sources to be observed by ALMA will be outlined.

Charnley, Steven↗
NASA NTRS2009

Theoretical Models of Astrochemical Processes

Interstellar chemistry provides a natural laboratory for studying exotic species and processes at densities, temperatures, and reaction rates. that are difficult or impractical to address in the laboratory. Thus, many chemical reactions considered too sloe by the standards of terrestrial chemistry, can be 'observed and modeled. Curious proposals concerning the nature and chemistry of complex interstellar organic molecules will be described. Catalytic reactions on "rain surfaces can, in principle, lead to a lame variety of species and this has motivated many laboratory and theoretical studies. Gas phase processes may also build lame species in molecular clouds. Future laboratory data and computational tools needed to construct accurate chemical models of various astronomical sources to be observed by Herschel and ALMA will be outlined.

Charnley, Steven↗
NASA NTRS2012

Theoretical Models of Astrochemical Processes

Interstellar chemistry provides a natural laboratory for studying exotic species and processes at densities, temperatures, and reaction rates, that are difficult or impractical to address in the laboratory. Thus, many chemical reactions considered too slow by the standards of terrestrial chemistry, can be 'observed' and modeled. Various proposals concerning the nature and chemistry of complex interstellar organic molecules will be described. Catalytic reactions on grain surfaces can, in principle, lead to a large variety of species and this has motivated many laboratory and theoretical studies. Gas phase processes may also build large species in molecular clouds. Future laboratory data and computational tools needed to construct accurate chemical models of various astronomical sources to be observed by Herschel and ALMA will be outlined

Charnley, Steven B.↗
NASA NTRS2000

Cloudy 94 and Applications to Quasar Emission Line Regions

This review discusses the most recent developments of the plasma simulation code Cloudy and its application to the, emission-line regions of quasars. The longterm goal is to develop the tools needed to determine the chemical composition of the emitting gas and the luminosity of the central engine for any emission line source. Emission lines and the underlying thermal continuum are formed in plasmas that are far from thermodynamic equilibrium. Their thermal and ionization states are the result of a balance of a vast set of microphysical processes. Once produced, radiation must, propagate out of the (usually) optically thick source. No analytic solutions are possible, and recourse to numerical simulations is necessary. I am developing the large-scale plasma simulation code Cloudy as an investigative tool for this work, much as an observer might build a spectrometer. This review describes the current version of Cloudy, version 94. It describes improvements made since the, release of the previous version, C90. The major recent, application has been the development of the "Locally Optimally-Emitting Cloud" (LOC) model of AGN emission line regions. Powerful selection effects, introduced by the atomic physics and line formation process, permit individual lines to form most efficiently only near certain selected parameters. These selection effects, together with the presence of gas with a wide range of conditions, are enough to reproduce the spectrum of a typical quasar with little dependence on details. The spectrum actually carries little information to the identity of the emitters. I view this as a major step forward since it provides a method to handle accidental details at the source, so that we can concentrate on essential information such as the luminosity or chemical composition of the quasar.

Ferland, Gary J.↗
NASA NTRS2021

Machine Learning the COSMO Model for Predicting Thermodynamics of Electrolyte Mixtures

Bottom-up design of electrolyte mixtures for battery systems requires predicting macro thermodynamic properties from molecular constituents. For instance, molten salt electrolyte batteries require conditions far above room temperature to operate. Therefore, discovering mixtures with increasingly lower eutectic melting points is desirable. A model that can approximate chemical activity is a valuable tool to search through the vast compositional design space. Machine learning can predict properties of materials such as vibrational free energies, electronic energy gaps, and thermal conductivities. Moreover, they can learn physical models such as interatomic potentials. The COSMO-SAC model uses theory and empirical parameterization to predict liquid-vapor and liquid-solid properties using first-principles calculations. However, obtaining activity coefficients required for parameterizing the COSMO-SAC model is costly and limited to a select chemical space. In this work, we explored if machine learning methods could improve the COSMO-SAC model and bridge density functional theory calculations to liquid phase thermodynamic properties. Our data-driven approach uses existing databases for sigma-profiles of organic solvents and reconciles their methodological differences via ensemble averaging. First, an optimal machine learning model is constructed for each dataset. Our machine learning algorithms use the sigma-profile as an input feature to predict binary mixtures' activity coefficients using multi-output regression. Each dataset uses different choices of functionals, methods, and basis sets. Therefore, our ensemble model attempts to predict corrected activity coefficients given the combination of all the model outputs. The activity coefficients used for training are generated using the COSMO-SAC model. This approach enables the extraction of meaningful information from the existing datasets to improve the COSMO-SAC model for obtaining thermodynamic properties of electrolyte mixtures. With the liquid phase activities, we can identify electrolyte mixtures that meet desired phase equilibria conditions.

Thermodynamics↗
NASA NTRS1991

Macromolecular recognition: Structural aspects of the origin of the genetic system

Theoretical simulation of prebiotic chemical processes is an invaluable tool for probing the phenomenon of evolution of life. Using computational and modeling techniques and guided by analogies from present day systems we, seek to understand the emergence of genetic apparatus, enzymatic catalysis and protein synthesis under prebiotic conditions. In one possible scenario, the RNA enzymatic reaction plays a key role in the emergence of the self-replicating and offers a clue to the onset of enzymatic catalysis prior to the existence of the protein biosynthetic machinery. Our ultimate goal is to propose a simple RNA segment which contains the specificity and catalytic activity of the contemporary RNA enzyme and which could emerge in a primordial chemical environment. To understand the mechanism of ribozyme catalyzed reactions, ab initio and semi-empirical (ZINDO) programs were used to investigate the reaction path of transphosphorylation. A special emphasis was placed on the possible catalytic and structural roles played by the coordinated magnesium cation. Both the inline and adjacent mechanisms of transphosphorylation have been studied. Another important aspect of this reaction is the identity of the functional groups which are essential for the acid base catalysis. The structural characteristics of the target helices, particularly a possible role of G center dot T pair, is under examination by molecular dynamics (MD) simulation technique. Modeling of the ancestral aminoacyl-tRNA synthetases (aRS) may provide important clues to the emergence of the genetic code and the protein synthetic machinery. Assuming that the catalytic function evolved before the elements of specific recognition of a particular amino acid, we are exploring the minimal structural requirements for the catalysis of tRNA aminoacylation. The molecular modeling system SYBYL was used for this study based on the high resolution crystallographic structures of the present day tyrosyl-adenylate:tyrRS and tRNA(Gln): ATP:glnRS complexes. The trinucleotide CCA of the 3'-end tRNA is placed into the active site pocket of tyrRS, based on the scheme of interaction between tRNA(Gln) and glnRS, and upon the stereochemistry of the tyrRS:tRNA:Tyr-AMP transition state. This provides a model of the non-specific recognition of a tRNA's 3'-end by an aRS, which might be similar to that of the ancestral aRS's. In the next step, modeling of the rest of the acceptor stem of tRNA (Tyr) with tyrRS is carried out.

Rein, Robert↗
NASA NTRS1991

Macromolecular recognition: Structural aspects of the origin of the genetic system

Theoretical simulation of prebiotic chemical processes is an invaluable tool for probing the phenomenon of the evolution of life. Using computational and modeling techniques and guided by analogies from present day systems, we seek to understand the emergence of the genetic apparatus, enzymatic catalysis and protein synthesis under prebiotic conditions. Modeling of the ancestral aminoacyl-tRNA-synthetases (aRS) may provide important clues to the emergence of the genetic code and the protein synthetic machinery. The minimal structural requirements for the catalysis of tRNA aminoacylation are being explored. A formation of an aminoacyl adenylate was studied in the framework of ab initio molecular orbital theory. The role of individual residues in the vicinity of the TyrRS active site was examined, and the effect of all possible amino acids substitutions near the active site was examined. A formation of aminoacyl tRNA was studied by the molecular modeling system SYBYL with the high resolution crystallographic structures of the present day tRNA, aRS's complexes. The ultimate goal is to propose a simple RNA segment that is small enough to be build in the primordial chemical environment but maintains the specificity and catalytic activity of the contemporary RNA enzyme. To understand the mechanism of ribozyme catalyzed reactions, ab initio and semi-empirical (ZINDO) programs were used to investigate the reaction path of transphosphorylation. A special emphasis was placed on the possible catalytic and structural roles played by the coordinated magnesium cation. Both the inline and adjacent mechanisms of transphosphorylation were studied. The structural characteristics of the target helices, particularly a possible role for the G-T pair, is also studied by a molecular dynamics (MD) simulation technique.

Rein, Robert↗
NASA NTRS2009

30 years of Gamma Ray Bursts and the Transient High Energy Sky

The first GRB was discovered on 1967, just over 40 years ago. It took several years and multiple generations of space and ground instruments to unravel some of the mysteries of this phenomenon. However, many questions remain open today. I will discuss the history, evolution and current status of the GRB field and its contributions in our understanding of the transient high energy sky. Further, I will discuss my involvement with the discovery of magnetars, neutron stars with extreme magnetic fields, serendipitously detected by GRB observers on 1979. Finally, I will describe how GRBs can be utilized in future missions as tools, to probe the cosmic chemical evolution of the Universe.

Kouveliotou, Chryssa↗
NASA NTRS2012

Three Decades of High Energy Transients

Gamma-Ray Bursts are the most brilliant explosions in space. The first GRB was discovered on 1967, just over 40 years ago. It took several years and multiple generations of space and ground instruments to unravel some of the mysteries of this phenomenon. However, many questions remain open today. I will discuss the history, evolution and current status of the GRB field and its contributions in our understanding of the transient high energy sky. Finally, I will describe how GRBs can be utilized in future missions as tools, to probe the cosmic chemical evolution of the Universe Magnetars are magnetically powered rotating neutron stars with extreme magnetic fields (over 10(exp 14) Gauss). They were discovered in the X- and gamma-rays where they predominantly emit their radiation. Very few sources (roughly 24) have been found since their discovery in 1987. NASA's Fermi Gamma-ray Space Telescope was launched June 11, 2009; since then the Fermi Gamma-ray Burst Monitor (GBM) recorded emission from several magnetar sources. In total, six new sources were discovered between 2008 and 2011, with a synergy between Swift, RXTE, Fermi and the Interplanetary Network (IPN). I will give a short history of magnetars and describe how this, once relatively esoteric field, has emerged as a link between several astrophysical areas including Gamma-Ray Bursts.

Kouveliotou, Chryssa↗
NASA NTRS2013

Three Decades of Explosive High Energy Transients

Gamma-Ray Bursts are the most brilliant explosions in space. The first GRB was discovered on 1967, just 40 years ago. It took several years and multiple generations of space and ground instruments to unravel some of the mysteries of this phenomenon. However, many questions remain open today. I will discuss the history, evolution and current status of the GRB field and its contributions in our understanding of the transient high energy sky. Finally, I will describe how GRBs can be utilized in future missions as tools, to probe the cosmic chemical evolution of the Universe and the star formation rates.

Kouveliotou, Chryssa↗
NASA NTRS2000

In-situ chemical imager

A variety of in-situ planetary exploration tasks such as particulate analysis or life detection require a tool with a capability for combined imaging and chemical analysis with sub-micron spatial resolution.

spectroscopy SPM LIBS↗