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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 127 records · Page 7
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NASA NTRSDate not supplied

REACTER: A Versatile Tool for Large-Scale Reactive Molecular Dynamics

Accurately describing reactive events over long length and time scales remains a grand challenge of computational materials science. REACTER is a general protocol for modeling chemical reactions using classical force fields, and is implemented in the popular molecular dynamics software LAMMPS. REACTER has a growing user base and has been used as a model-building tool for a variety of materials, including thermoplastics, thermosets, glassy materials and composites. The method has also been applied to accelerated modeling of reversible chemical reactions, such as the formation of electrochemical components for batteries. Recently, the REACTER protocol has received some major upgrades to enhance its ability to predict when reactions occur and to make it easier to use. Force field parameters can now be automatically assigned to newly created bonds, angles and other interactions. Advanced reaction constraints have also been added, including an Arrhenius constraint to enforce an effective activation energy, a root-mean-square-deviation option for complex geometrical constraints, and a constraint based on the total potential energy of the atoms involved in a reactive site. This potential energy constraint allows for the accurate reproduction of DFT-based tight-binding (DFTB3) predicted bond dissociation curves for mechanically induced bond breaking.

polymer simulations, molecular dynamics↗
NASA NTRS1998

Isotopic, Chemical and Mineralogical Investigations of Extraterrestrial Materials

The principal aim of our work was to improve our understanding of the earliest evolutionary period of our solar system (i.e. the first tens of millions of years). We have studied its chronology by using short and long term chronometers (based on extinct and long lived radioactive nuclei), explored the bearing of short lived nuclei on planetary heating and differentiation, and the addition of 'exotic' nuclei to solar system matter to help constrain models of nucleosynthesis. Our basic tool is high precision Thermal Ionization Mass Spectrometry (TIMS). Over the years we have developed clean chemical separation procedures for many elements. The chemical elements most relevant to our investigations are Cr, Ni, Rb, Sr, Sm, Nd, Pb, and U, for which highly efficient measurement techniques by TIMS have been developed and have been in use in our laboratory for many years. We have explored the Mn-53 Cr-53 system (T (Mn-53) = 3.7 Ma) and have found it to be a powerful tool to obtain relative ages of meteorite formation and, more general, of early solar system processes with a time resolution of approx. 1 Ma. By measuring the Mn-Cr system in many meteorite types (chondrites, basaltic achondrites, angrites, pallasites, etc.) we have found that this condition is indeed met for most meteorite families.

Lugmair, Guenter W.↗
NASA NTRS1994

Trace contaminant control simulation computer program, version 8.1

The Trace Contaminant Control Simulation computer program is a tool for assessing the performance of various process technologies for removing trace chemical contamination from a spacecraft cabin atmosphere. Included in the simulation are chemical and physical adsorption by activated charcoal, chemical adsorption by lithium hydroxide, absorption by humidity condensate, and low- and high-temperature catalytic oxidation. Means are provided for simulating regenerable as well as nonregenerable systems. The program provides an overall mass balance of chemical contaminants in a spacecraft cabin given specified generation rates. Removal rates are based on device flow rates specified by the user and calculated removal efficiencies based on cabin concentration and removal technology experimental data. Versions 1.0 through 8.0 are documented in NASA TM-108409. TM-108409 also contains a source file listing for version 8.0. Changes to version 8.0 are documented in this technical memorandum and a source file listing for the modified version, version 8.1, is provided. Detailed descriptions for the computer program subprograms are extracted from TM-108409 and modified as necessary to reflect version 8.1. Version 8.1 supersedes version 8.0. Information on a separate user's guide is available from the author.

Perry, J. L.↗
NASA NTRS2004

Mars Environmental Chamber for Dynamic Dust Deposition and Statics Analysis

Recent observations of the 2001 dust storms encircling Mars confirm predictions of environmental challenges for exploration. Martian dust has been found to completely mantle the Martian surface over thousands of square kilometers and the opacity of airborne dust has been shown to be capable of modifying atmospheric temperature, radiative transfer and albedo. Planetary dust cycling dynamics are suggested to be a key factor in the evolution of the Martian surface. Long-term robotic and manned exploration of Mars will be confronted by dust deposition in periods of atmospheric calm and violent wind storms. Aeolian dust deposition recorded during the Mars Pathfinder mission was estimated to fall at rates of 20-45 microns per Earth year. Although many tools of exploration will be challenged by coating, adhesion, abrasion and possible chemical reaction of deposited, wind blown and actively disturbed Martian dust, solar cells are thought to be of primary concern. Recent modeling work of power output by gallium arsenide/germanium solar cells was validated by the Pathfinder Lander data and showed power output decreases of 0.1 to 0.5% per Martian day. A major determinant for the optimal positioning angle of solar panels employed in future missions is the angle of repose of the settling dust particles that is dependent on a variety of physical and chemical properties of the particles, the panel surface, and the environmental conditions on the Mars surface. While the effects of many of these factors are well understood qualitatively, quantitative analyses, especially under physical and chemical conditions prevailing on the Mars surface are lacking.

L.E. Moeller↗
NASA NTRS2009

Modeling Potential Carbon Monoxide Exposure Due to Operation of a Major Rocket Engine Altitude Test Facility Using Computational Fluid Dynamics

This viewgraph presentation reviews computational fluid dynamics as a tool for modelling the dispersion of carbon monoxide at the Stennis Space Center's A3 Test Stand. The contents include: 1) Constellation Program; 2) Constellation Launch Vehicles; 3) J2X Engine; 4) A-3 Test Stand; 5) Chemical Steam Generators; 6) Emission Estimates; 7) Located in Existing Test Complex; 8) Computational Fluid Dynamics; 9) Computational Tools; 10) CO Modeling; 11) CO Model results; and 12) Next steps.

Blotzer, Michael J.↗
NASA NTRS2005

Verification of a Multiphysics Toolkit against the Magnetized Target Fusion Concept

In the spring of 2004 the Advanced Concepts team at MSFC embarked on an ambitious project to develop a suite of modeling routines that would interact with one another. The tools would each numerically model a portion of any advanced propulsion system. The tools were divided by physics categories, hence the name multiphysics toolset. Currently most of the anticipated modeling tools have been created and integrated. Results are given in this paper for both a quarter nozzle with chemically reacting flow and the interaction of two plasma jets representative of a Magnetized Target Fusion device. The results have not been calibrated against real data as of yet, but this paper demonstrates the current capability of the multiphysics tool and planned future enhancements

Thomas, Scott↗
NASA NTRS2013

Chemical Microsensor Development for Aerospace Applications

Numerous aerospace applications, including low-false-alarm fire detection, environmental monitoring, fuel leak detection, and engine emission monitoring, would benefit greatly from robust and low weight, cost, and power consumption chemical microsensors. NASA Glenn Research Center has been working to develop a variety of chemical microsensors with these attributes to address the aforementioned applications. Chemical microsensors using different material platforms and sensing mechanisms have been produced. Approaches using electrochemical cells, resistors, and Schottky diode platforms, combined with nano-based materials, high temperature solid electrolytes, and room temperature polymer electrolytes have been realized to enable different types of microsensors. By understanding the application needs and chemical gas species to be detected, sensing materials and unique microfabrication processes were selected and applied. The chemical microsensors were designed utilizing simple structures and the least number of microfabrication processes possible, while maintaining high yield and low cost. In this presentation, an overview of carbon dioxide (CO2), oxygen (O2), and hydrogen/hydrocarbons (H2/CxHy) microsensors and their fabrication, testing results, and applications will be described. Particular challenges associated with improving the H2/CxHy microsensor contact wire-bonding pad will be discussed. These microsensors represent our research approach and serve as major tools as we expand our sensor development toolbox. Our ultimate goal is to develop robust chemical microsensor systems for aerospace and commercial applications.

hydrogen sensors↗
NASA NTRS1977

The use of analytical surface tools in the fundamental study of wear

This paper reviews the various techniques and surface tools available for the study of the atomic nature of the wear of materials. These include chemical etching, X-ray diffraction, electron diffraction, scanning electron microscopy, low-energy electron diffraction, Auger emission spectroscopy analysis, electron spectroscopy for chemical analysis, field ion microscopy, and the atom probe. Properties of the surface and wear surface regions which effect wear such as surface energy, crystal structure, crystallographic orientation, mode of dislocation behavior, and cohesive binding are discussed. A number of mechanisms involved in the generation of wear particles are identified with the aid of the aforementioned tools.

Buckley, D. H.↗
NASA NTRS1990

Space Station Freedom ECLSS: A step toward autonomous regenerative life support systems

The Environmental Control and Life Support System (ECLSS) is a Freedom Station distributed system with inherent applicability to extensive automation primarily due to its comparatively long control system latencies. These allow longer contemplation times in which to form a more intelligent control strategy and to prevent and diagnose faults. The regenerative nature of the Space Station Freedom ECLSS will contribute closed loop complexities never before encountered in life support systems. A study to determine ECLSS automation approaches has been completed. The ECLSS baseline software and system processes could be augmented with more advanced fault management and regenerative control systems for a more autonomous evolutionary system, as well as serving as a firm foundation for future regenerative life support systems. Emerging advanced software technology and tools can be successfully applied to fault management, but a fully automated life support system will require research and development of regenerative control systems and models. The baseline Environmental Control and Life Support System utilizes ground tests in development of batch chemical and microbial control processes. Long duration regenerative life support systems will require more active chemical and microbial feedback control systems which, in turn, will require advancements in regenerative life support models and tools. These models can be verified using ground and on orbit life support test and operational data, and used in the engineering analysis of proposed intelligent instrumentation feedback and flexible process control technologies for future autonomous regenerative life support systems, including the evolutionary Space Station Freedom ECLSS.

Dewberry, Brandon S.↗
NASA NTRS1989

Time-dependent computational studies of flames in microgravity

The research performed at the Center for Reactive Flow and Dynamical Systems in the Laboratory for Computational Physics and Fluid Dynamics, at the Naval Research Laboratory, in support of the NASA Microgravity Science and Applications Program is described. The primary focus was on investigating fundamental questions concerning the propagation and extinction of premixed flames in Earth gravity and in microgravity environments. The approach was to use detailed time-dependent, multispecies, numerical models as tools to simulate flames in different gravity environments. The models include a detailed chemical kinetics mechanism consisting of elementary reactions among the eight reactive species involved in hydrogen combustion, coupled to algorithms for convection, thermal conduction, viscosity, molecular and thermal diffusion, and external forces. The external force, gravity, can be put in any direction relative to flame propagation and can have a range of values. A combination of one-dimensional and two-dimensional simulations was used to investigate the effects of curvature and dilution on ignition and propagation of flames, to help resolve fundamental questions on the existence of flammability limits when there are no external losses or buoyancy forces in the system, to understand the mechanism leading to cellular instability, and to study the effects of gravity on the transition to cellular structure. A flame in a microgravity environment can be extinguished without external losses, and the mechanism leading to cellular structure is not preferential diffusion but a thermo-diffusive instability. The simulations have also lead to a better understanding of the interactions between buoyancy forces and the processes leading to thermo-diffusive instability.

Oran, Elaine S.↗
NASA NTRS1990

Tribological Properties Of Ceramics

Report reviews adhesion, friction, and micromechanical properties of ceramics - properties increasingly important as more ceramic materials used in bearings, seals, and gears in advanced engines and in cutting tools and extrusion dies. Report considers effects of contaminating surface films, temperature, and chemical interactions. Examines ceramics, in both monolithic and coating form, in contact with themselves, with other harder materials, and with metals.

Miyoshi, Kazuhisa↗
NASA NTRS1993

Time-dependent Computational Studies of Premixed Flames in Microgravity

This report describes the research performed at the Center for Reactive Flow and Dynamical Systems in the Laboratory for Computational Physics and Fluid Dynamics, at the Naval Research Laboratory, in support of NASA Microgravity Science and Applications Program. The primary focus of this research is on investigating fundamental questions concerning the propagation and extinction of premixed flames in earth gravity and in microgravity environments. Our approach is to use detailed time-dependent, multispecies, numerical models as tools to simulate flames in different gravity environments. The models include a detailed chemical kinetics mechanism consisting of elementary reactions among the eight reactive species involved in hydrogen combustion, coupled to algorithms for convection, thermal conduction, viscosity, molecular and thermal diffusion, and external forces. The external force, gravity, can be put in any direction relative to flame propagation and can have a range of values. Recently more advanced wall boundary conditions such as isothermal and no-slip have been added to the model. This enables the simulation of flames propagating in more practical systems than before. We have used the numerical simulations to investigate the effects of heat losses and buoyancy forces on the structure and stability of flames, to help resolve fundamental questions on the existence of flammability limits when there are no external losses or buoyancy forces in the system, to understand the interaction between the various processes leading to flame instabilities and extinguishment, and to study the dynamics of cell formation and splitting. Our studies have been able to bring out the differences between upward- and downward-propagating flames and predict the zero-gravity behavior of these flames. The simulations have also highlighted the dominant role of wall heat losses in the case of downward-propagating flames. The simulations have been able to qualitatively predict the formation of multiple cells and the cessation of cell-splitting. Our studies have also shown that some flames in a microgravity environment can be extinguished due to a chemical instability and without any external losses. However, further simulations are needed to more completely understand upward-propagating and zero-gravity flames as well as to understand the potential effect of radiative heat losses.

Kailasanath, K.↗
NASA NTRS1991

Investigations of turbulent scalar fields using probability density function approach

Scalar fields undergoing random advection have attracted much attention from researchers in both the theoretical and practical sectors. Research interest spans from the study of the small scale structures of turbulent scalar fields to the modeling and simulations of turbulent reacting flows. The probability density function (PDF) method is an effective tool in the study of turbulent scalar fields, especially for those which involve chemical reactions. It has been argued that a one-point, joint PDF approach is the one to choose from among many simulation and closure methods for turbulent combustion and chemically reacting flows based on its practical feasibility in the foreseeable future for multiple reactants. Instead of the multi-point PDF, the joint PDF of a scalar and its gradient which represents the roles of both scalar and scalar diffusion is introduced. A proper closure model for the molecular diffusion term in the PDF equation is investigated. Another direction in this research is to study the mapping closure method that has been recently proposed to deal with the PDF's in turbulent fields. This method seems to have captured the physics correctly when applied to diffusion problems. However, if the turbulent stretching is included, the amplitude mapping has to be supplemented by either adjusting the parameters representing turbulent stretching at each time step or by introducing the coordinate mapping. This technique is still under development and seems to be quite promising. The final objective of this project is to understand some fundamental properties of the turbulent scalar fields and to develop practical numerical schemes that are capable of handling turbulent reacting flows.

Gao, Feng↗
NASA NTRS2000

Laboratory Astrochemistry: Interstellar PAHs

Polycyclic aromatic hydrocarbons (PAHs) are now considered to be an important and ubiquitous component of the organic material in space. PAHs are found in a large variety of extraterrestrial materials such as interplanetary dust particles (IDPs) and meteoritic materials. PAHs are also good candidates to account for the infrared emission bands (UIRs) and the diffuse interstellar optical absorption bands (DIBs) detected in various regions of the interstellar medium. The recent observations made with the Infrared Space Observatory (ISO) have confirmed the ubiquitous nature of the UIR bands and their carriers. PAHs are thought to form through chemical reactions in the outflow from carbon-rich stars in a process similar to soot formation. Once injected in the interstellar medium, PAHs are further processed by the interstellar radiation field, interstellar shocks and energetic particles. A major, dedicated, laboratory effort has been undertaken to measure the physical and chemical characteristics of these complex molecules and their ions under experimental conditions that mimic the interstellar conditions. These measurements require collision-free conditions where the molecules and ions are cold and chemically isolated. The spectroscopy of PAHs under controlled conditions represents an essential diagnostic tool to study the evolution of extraterrestrial PAHs. The Astrochemistry Laboratory program will be discussed through its multiple aspects: (1) objectives, (2) approach and techniques adopted, (3) adaptability to the nature of the problem(s), and (4) results and implications for astronomy as well as for molecular spectroscopy. A review of the data generated through laboratory simulations of space environments and the role these data have played in our current understanding of the properties of interstellar PAHs will be presented. The discussion will also introduce the newest generation of laboratory experiments that are currently being developed in order to provide a closer simulation of space environments and a better support to space missions.

Salama, Farid↗
NASA NTRS2000

Laboratory Astrochemistry: Interstellar PAH Analogs

Polycyclic aromatic hydrocarbons (PAHs) are now considered to be an important and ubiquitous component of the organic material in space. PAHs are found in a large variety of extraterrestrial materials such as interplanetary dust particles (IDPs) and meteoritic materials. PAHs are also good candidates to account for the infrared emission bands (UIRs) and the diffuse interstellar optical absorption bands (DIBs) detected in various regions of the interstellar medium. The recent observations made with the Infrared Space Observatory (ISO) have confirmed the ubiquitous nature of the UIR bands and their carriers. PAHs are though to form through chemical reactions in the outflow from carbon-rich stars in a process similar to soot formation. Once injected in the interstellar medium, PAHs are further processed by the interstellar radiation field, interstellar shocks and energetic particles. A major, dedicated, laboratory effort has been undertaken over the past years to measure the physical and chemical characteristics of these complex molecules and their ions under experimental conditions that mimic the interstellar conditions. These measurements require collision-free conditions where the molecules and ions are cold and chemically isolated. The spectroscopy of PAHs under controlled conditions represents an essential diagnostic tool to study the evolution of extraterrestrial PAHs. The Astrochemistry Laboratory program will be discussed through its multiple aspects: objectives, approach and techniques adopted, adaptability to the nature of the problem(s), results and implications for astronomy as well as for molecular spectroscopy. A review of the data generated through laboratory simulations of space environments and the role these data have played in our current understanding of the properties of interstellar PAHs will be presented. The discussion will also introduce the newest generation of laboratory experiments that are currently being developed in order to provide a closer simulation of space environments and a better support to space missions.

Salama, Farid↗
NASA NTRS2000

Molecular Spectroscopy in Astrophysics: Interstellar PAHs

Polycyclic aromatic hydrocarbons (PAHs) are now considered to be an important and ubiquitous component of the organic material in space. PAHs are found in a large variety of extraterrestrial materials such as interplanetary dust particles (IDPs) and meteoritic materials. PAHs are also good candidates to account for the infrared emission bands (UIRs) and the diffuse interstellar optical absorption bands (DIBs) detected in various regions of the interstellar medium. The recent observations made with the Infrared Space Observatory (ISO) have confirmed the ubiquitous nature of the UIR bands and their carriers. PAHs are thought to form through chemical reactions in the outflow from carbon-rich stars in a process similar to soot formation. Once injected in the interstellar medium, PAHs are further processed by the interstellar radiation field, interstellar shocks and energetic particles. A long-term laboratory effort has been undertaken to measure the physical and chemical characteristics of these carbon molecules and their ions under experimental conditions that mimic the interstellar conditions. These measurements require collision-free conditions where the molecules and ions are cold and chemically isolated. The spectroscopy of PAHs under controlled conditions represents an essential diagnostic tool to study the evolution of extraterrestrial PAHs. The laboratory results will be discussed as well as the implications for astronomy and for molecular spectroscopy. A review of the data generated through laboratory simulations of space environments and the role these data have played in our current understanding of the properties of interstellar PAHs will be presented. We will also present the new generation of laboratory experiments that are currently being developed in order to provide a closer simulation of space environments and a better support to space missions.

Salama, Farid↗
NASA NTRS2000

Laboratory Studies of Interstellar PAH Analogs

Polycyclic aromatic hydrocarbons (PAHs) are now considered to be an important and ubiquitous component of the organic material in space. PAHs are found in a large variety of extraterrestrial materials such as interplanetary dust particles (IDPs) and meteoritic materials. PAHs are also good candidates to account for the infrared emission bands (UIRs) and the diffuse interstellar optical absorption bands (DIBs) detected in various regions of the interstellar medium. The recent observations made with the Infrared Space Observatory (ISO) have confirmed the ubiquitous nature of the UIR bands and their carriers. PAHs are though to form through chemical reactions in the outflow from carbon-rich stars in a process similar to soot formation. Once injected in the interstellar medium, PAHs are further processed by the interstellar radiation field, interstellar shocks and energetic particles. A major, dedicated, laboratory effort has been undertaken over the past years to measure the physical and chemical characteristics of these complex molecules and their ions under experimental conditions that mimic the interstellar conditions. These measurements require collision-free conditions where the molecules and ions are cold and chemically isolated. The spectroscopy of PAHs under controlled conditions represents an essential diagnostic tool to study the evolution of extraterrestrial PAHs. The Astrochemistry Laboratory program will be discussed through its multiple aspects: objectives, approach and techniques adopted, adaptability to the nature of the problem(s), results and implications for astronomy as well as for molecular spectroscopy. A review of the data generated through laboratory simulations of space environments and the role these data have played in our current understanding of the properties of interstellar PAHs will be presented. The discussion will also introduce the newest generation of laboratory experiments that are currently being developed in order to provide a closer simulation of space environments and a better support to space missions.

Salama, Farid↗