Search NASA⌕ Search

SEARCH · Search NASA

Results for “Chemical tools”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
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↗
DOE OSTI2020

Tools and Incentives for Implementing Codes of Ethics to Help Prevent the Reemergence of Chemical Weapons

Since the entry into force of the Chemical Weapons Convention (CWC) and the establishment of the Organisation for Prohibition of Chemical Weapons (OPCW) in 1997, 96% of the world’s declared stockpile, comprising 72,305 metric tons of chemical warfare agents have been destroyed. Despite this notable progress, the convergence of chemistry and biology brings new challenges to preventing chemical weapons production, as the technical capability to manipulate the chemistry of microorganisms has diffused beyond the chemical industry and academic research communities. The development and voluntary adoption by chemical practitioners around the world of ethical codes or guidelines, such as The Hague Ethical Guidelines and the Global Chemists’ Code of Ethics (GCCE) , are important steps in strengthening international nonproliferation efforts through their potential to impact the intent of the individual by normalizing ethical behavior. However, the simple act of adopting a code does not guarantee ethical behavior. Care must be taken to ensure those adopting the code understand specifically the behavior being asked of them, and they must be given ample opportunities to practice exercising those behaviors in low-risk situations and encouragement to keep trying when they fail. Furthermore, in small-to-medium chemical companies, concerns that adopting such measures could negatively impact profit margins may dissuade some business owners from voluntarily adopting ethical codes, while a country’s decision makers may not prioritize establishment of new regulatory mechanisms that could address some of these concerns. In this paper, factors that may positively influence a chemical company’s decision to adopt ethical guidelines, such as integration of social sustainability elements into frameworks and approaches to maintain social legitimacy in the eyes of the broader community, are explored. Voluntary adoption of ethical codes gives teeth to arms control regimes. By encouraging chemical companies to become engaged in the community around them and providing easy-to-use tools like scenario-based E-learning to enable remote engagement and facilitate understanding of the principles undergirding the GCCE, they actively participate in making the world a better place and minimizing the potential for reemergence of chemical weapons.

Small Chemical Companies, Codes of Ethics, E-learn↗
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.↗
DOE OSTI2024

In Silico Chemical Experiments in the Age of AI: From Quantum Chemistry to Machine Learning and Back

Computational chemistry is an indispensable tool for understanding molecules and predicting chemical properties. However, traditional computational methods face significant challenges due to the difficulty of solving the Schrödinger equations and the increasing computational cost with the size of the molecular system. In response, there has been a surge of interest in leveraging artificial intelligence (AI) and machine learning (ML) techniques to in silico experiments. Integrating AI and ML into computational chemistry increases the scalability and speed of the exploration of chemical space. However, challenges remain, particularly regarding the reproducibility and transferability of ML models. This review highlights the evolution of ML in learning from, complementing, or replacing traditional computational chemistry for energy and property predictions. Starting from models trained entirely on numerical data, a journey set forth toward the ideal model incorporating or learning the physical laws of quantum mechanics. This paper also reviews existing computational methods and ML models and their intertwining, outlines a roadmap for future research, and identifies areas for improvement and innovation. Ultimately, the goal is to develop AI architectures capable of predicting accurate and transferable solutions to the Schrödinger equation, thereby revolutionizing in silico experiments within chemistry and materials science.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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.↗
DOE OSTI2020

Solid-State NMR Studies of Solvent-Mediated, Acid-Catalyzed Woody Biomass Pretreatment for Enzymatic Conversion of Residual Cellulose

Enzymes selectively hydrolyze the carbohydrate fractions of lignocellulosic biomass into corresponding sugars, but these processes are limited by low yields and slow catalytic turnovers. Under certain conditions, the rates and yields of enzymatic sugar production can be increased by pretreating biomass using solvents, heat, and dilute acid catalysts. However, the mechanistic details underlying this behavior are not fully elucidated, and designing effective pretreatment strategies remains an empirical challenge. Herein, using a combination of solid-state and high-resolution magic-angle-spinning NMR, infrared spectroscopy, and X-ray diffractometry, we show that the extent to which cellulase enzymes are able to hydrolyze solvent-pretreated biomass can be understood in terms of the ability of the solvent to break the chemical linkages between cellulose and noncellulosic materials in the cell wall. This finding is of general significance to enzymatic biomass conversion research, and implications for designing improved biomass conversion strategies are discussed. Furthermore, these findings demonstrate the utility of solid-state NMR as a tool to elucidate the key chemical and physical changes that occur during the liquid-phase conversion of real biomass.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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.↗
DOE OSTI2023

Correlating Tomographic Chemical Inhomogeneity and Low Energy Electronic Structure in Layered Quantum Materials

Photoemission spectroscopy (PES) is a suite of experimental tools to learn about the electronic and chemical structure of materials and surfaces. Normally implemented in a surface-sensitive manner, the research performed under this grant focused on pushing PES into less explored regimes, to reveal bulk electronic structure, to reveal tomographic (layer-resolved) chemistry and electronic structure of layered materials and heterostructures, and to reveal interface phenomena at the junction of two different materials. Standing wave (SW) spectroscopies have also been applied to PdCoO2, a material of interest due to its high conductivity and electron-hydrodynamic tendencies. This material can be modeled as an alternating layered structure consisting of metallic Pd layers and insulating CoO2 layers. Using SW XPS, the total electronic structure has been decomposed into contributions from the two layers, and computations highlighted the different many-body interactions in the two layers (Comm. Phys. 4, 143 (2021)). We have also used hard-x-ray angle-resolved photoemission spectroscopy (ARPES), to investigate LaB6, a technologically important material with widespread application as a cathode material for electron microscopes. We measured the bulk electronic structure of this material and found that the one-step model of photoemission better captured the electronic structure and correlations. This model treats the three steps of the photoemission process—excitation, transport of the photoelectron to the crystal surface, and escape into the vacuum—as a single quantum mechanically coherent process (Phys. Rev. Mater. 5, 055002 (2021)). We also applied x-ray photoelectron spectroscopy, implemented in a near total reflection grazing incidence geometry to elucidate technologically relevant interfaces, such as those between a substrate and photoresist (J. Phys. D: Appl. Phys. 54 464002 (2021)).

36 MATERIALS SCIENCE↗
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↗
DOE OSTI2020

Supporting Bioproducts Industry Growth with a System Dynamics Decision-Support Tool

A bio-based economy requires chemical products as well as fuels to be produced from biomass. Although a variety of universities, government agencies, start-ups and established firms have engaged in bioproduct development, many projects have failed to reach the point of commercialization and commercialized bioproducts struggle to capture and maintain market share. To date, there has been no general research into the factors that contribute to bioproduct failure or success. This work presents the Bioproduct Transition Dynamics (BTD) system dynamics model, a decision-support tool that simulates the bioproduct development process from pre-piloting research through construction of the first commercial-scale plant, as well as the processes of obtaining funding from investors and government agencies. The core of the BTD is a feedback loop between bioproduct developers and funders, which relates development progress measured with indicators such as net present value to funders’ decisions to continue investing. External factors such as feedstock prices, market size and growth, and the existence of bioproduct consumers also influence a development project’s chances of receiving follow-on funding. Virtually any bioproduct can be represented with the BTD: direct replacements, performance-advantaged products, niche and commodity markets can all be modeled. The goal of the BTD project is to inform decisions made by developers in both established firms and start-ups, investors, government agencies, and other stakeholders interested in growing the nascent U.S. bioproducts industry. This talk will cover the general structure and functionality of the BTD, and present results from an analysis performed with the BTD to demonstrate its use as a decision-support tool and the insights it can provide. The goal of the analysis is to identify the most critical factors that lead to direct replacement and performance-advantaged bioproduct projects emerging successfully from the “Valley of Death”, and to determine if these factors differ between the two bioproduct types.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
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↗