SEARCH · Search NASA

Results for “Computational Chemistry”

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.

SourceResearch connectionFrom yearThrough year

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

At least 55 records · Page 3

All sources NASA NTRS DOE OSTI

NASA NTRS1987

Civil propulsion technology for the next twenty-five years

The next twenty-five years will see major advances in civil propulsion technology that will result in completely new aircraft systems for domestic, international, commuter and high-speed transports. These aircraft will include advanced aerodynamic, structural, and avionic technologies resulting in major new system capabilities and economic improvements. Propulsion technologies will include high-speed turboprops in the near term, very high bypass ratio turbofans, high efficiency small engines and advanced cycles utilizing high temperature materials for high-speed propulsion. Key fundamental enabling technologies include increased temperature capability and advanced design methods. Increased temperature capability will be based on improved composite materials such as metal matrix, intermetallics, ceramics, and carbon/carbon as well as advanced heat transfer techniques. Advanced design methods will make use of advances in internal computational fluid mechanics, reacting flow computation, computational structural mechanics and computational chemistry. The combination of advanced enabling technologies, new propulsion concepts and advanced control approaches will provide major improvements in civil aircraft.

Rosen, Robert↗

NASA NTRS1987

Strategies for vectorizing the sparse matrix vector product on the CRAY XMP, CRAY 2, and CYBER 205

Large, randomly sparse matrix vector products are important in a number of applications in computational chemistry, such as matrix diagonalization and the solution of simultaneous equations. Vectorization of this process is considered for the CRAY XMP, CRAY 2, and CYBER 205, using a matrix of dimension of 20,000 with from 1 percent to 6 percent nonzeros. Efficient scatter/gather capabilities add coding flexibility and yield significant improvements in performance. For the CYBER 205, it is shown that minor changes in the IO can reduce the CPU time by a factor of 50. Similar changes in the CRAY codes make a far smaller improvement.

Bauschlicher, Charles W., Jr.↗

NASA NTRS1988

Recent advances at NASA in calculating the electronic spectra of diatomic molecules

Advanced entry vehicles, such as the proposed Aero-assisted Orbital Transfer Vehicle, provide new and challenging problems for spectroscopy. Large portions of the flow field about such vehicles will be characterized by chemical and thermal nonequilibrium. Only by considering the actual overlap of the atomic and rotational lines emitted by the species present can the impact of radiative transport within the flow field be assessed correctly. To help make such an assessment, a new computer program is described that can generate high-resolution, line-by-line spectra for any spin-allowed transitions in diatomic molecules. The program includes the matrix elements for the rotational energy and distortion to the fourth order; the spin-orbit, spin-spin, and spin-rotation interactions to first order; and the lambda splitting by a perturbation calculation. An overview of the Computational Chemistry Branch at Ames Research Center is also presented.

Whiting, Ellis E.↗

NASA NTRS1989

Numerical Aerodynamic Simulation

An overview of historical and current numerical aerodynamic simulation (NAS) is given. The capabilities and goals of the Numerical Aerodynamic Simulation Facility are outlined. Emphasis is given to numerical flow visualization and its applications to structural analysis of aircraft and spacecraft bodies. The uses of NAS in computational chemistry, engine design, and galactic evolution are mentioned.

Source record↗

NASA NTRS1992

The future challenge for aeropropulsion

NASA's research in aeropropulsion is focused on improving the efficiency, capability, and environmental compatibility for all classes of future aircraft. The development of innovative concepts, and theoretical, experimental, and computational tools provide the knowledge base for continued propulsion system advances. Key enabling technologies include advances in internal fluid mechanics, structures, light-weight high-strength composite materials, and advanced sensors and controls. Recent emphasis has been on the development of advanced computational tools in internal fluid mechanics, structural mechanics, reacting flows, and computational chemistry. For subsonic transport applications, very high bypass ratio turbofans with increased engine pressure ratio are being investigated to increase fuel efficiency and reduce airport noise levels. In a joint supersonic cruise propulsion program with industry, the critical environmental concerns of emissions and community noise are being addressed. NASA is also providing key technologies for the National Aerospaceplane, and is studying propulsion systems that provide the capability for aircraft to accelerate to and cruise in the Mach 4-6 speed range. The combination of fundamental, component, and focused technology development underway at NASA will make possible dramatic advances in aeropropulsion efficiency and environmental compatibility for future aeronautical vehicles.

Rosen, Robert↗

NASA NTRS1992

Issues and approach to develop validated analysis tools for hypersonic flows: One perspective

Critical issues concerning the modeling of low-density hypervelocity flows where thermochemical nonequilibrium effects are pronounced are discussed. Emphasis is on the development of validated analysis tools. A description of the activity in the Ames Research Center's Aerothermodynamics Branch is also given. Inherent in the process is a strong synergism between ground test and real-gas computational fluid dynamics (CFD). Approaches to develop and/or enhance phenomenological models and incorporate them into computational flow-field simulation codes are discussed. These models have been partially validated with experimental data for flows where the gas temperature is raised (compressive flows). Expanding flows, where temperatures drop, however, exhibit somewhat different behavior. Experimental data for these expanding flow conditions are sparse; reliance must be made on intuition and guidance from computational chemistry to model transport processes under these conditions. Ground-based experimental studies used to provide necessary data for model development and validation are described. Included are the performance characteristics of high-enthalpy flow facilities, such as shock tubes and ballistic ranges.

Deiwert, George S.↗

NASA NTRS1992

Development of nontoxic heat transport fluids for habitat two-phase thermal control systems

A computational chemistry approach based on pattern recognition techniques is used to correlate molecules thermodynamic and chemical properties with its molecular structure. The potential to develop a suitable two-phase nontoxic heat transport working fluid for the spacecraft habitat environment is discussed. It is concluded that the perfluorocarbons represent a potentially useful class to consider as a source of the working fluids because of their low toxicity, thermal stability, and chemical inertness. The ADAPT software program is considered to be adequate to make structural and property predictions.

Parrish, Clyde F.↗

NASA NTRS1993

Issues and approach to develop validated analysis tools for hypersonic flows: One perspective

Critical issues concerning the modeling of low density hypervelocity flows where thermochemical nonequilibrium effects are pronounced are discussed. Emphasis is on the development of validated analysis tools, and the activity in the NASA Ames Research Center's Aerothermodynamics Branch is described. Inherent in the process is a strong synergism between ground test and real gas computational fluid dynamics (CFD). Approaches to develop and/or enhance phenomenological models and incorporate them into computational flowfield simulation codes are discussed. These models were partially validated with experimental data for flows where the gas temperature is raised (compressive flows). Expanding flows, where temperatures drop, however, exhibit somewhat different behavior. Experimental data for these expanding flow conditions is sparse and reliance must be made on intuition and guidance from computational chemistry to model transport processes under these conditions. Ground based experimental studies used to provide necessary data for model development and validation are described. Included are the performance characteristics of high enthalpy flow facilities, such as shock tubes and ballistic ranges.

Deiwert, George S.↗

NASA NTRS1994

The Technical Information Library: TIB

The Technische Informationsbibliothek Hannover (TIB) is the German national central library for all areas of technology and related sciences, especially chemistry, computer science, mathematics, and physics. The TIB acquires and makes available a comprehensive collection of conventional and non-conventional literature, especially foreign material, with particular emphasis on specialized new publications which are difficult to obtain or in difficult languages.

Rosemann, Uwe↗

NASA NTRS1994

Electronic access to ONREUR/ONRAISIA S and T reports

The Office of Naval Research maintains two foreign field offices in London, England and in Tokyo, Japan. These offices survey world-wide findings, trends and achievements in science and technology. These offices maintain liaison between U.S. Navy and foreign scientific research and development organizations conducting programs of naval interest. Expert personnel survey foreign scientific and technical activities, identify new directions and progress of potential interest, and report their findings. Report topics cover a broad range of basic scientific thrusts in mathematics, physics, chemistry, computer science, and oceanography, as well as advances in technologies such as electronics, materials, optics, and robotics. These unclassified reports will be made available via the Internet in 1995, replacing hard-copy publication.

Mccluskey, William↗

NASA NTRS1996

Emission Spectral Measurements in the Plenum of an Arc Jet Wind Tunnel

Arc jet wind tunnel facilities are used to evaluate thermal protection system materials for re-entry vehicles. The high speed, high temperature flowfield generated by the arc jet can simulate the extreme aerodynamic heating environment experienced during re-entry so that the survivability of heat shield materials and performance of various designs options can be tested. Although the re-entry heating environment can be approximated in the arc jet facility, the flowfield only partially simulates the actual re-entry flight conditions. Reynolds numbers are not matched so that surface shear stress distributions and mass transfer rates due to ablation or other mechanisms are not modeled correctly. Unlike flight conditions the arc freestream air is in non-equilibrium because of the rapid expansion that occurs in the supersonic nozzle. To properly study the actual re-entry flow environment, computational fluid dynamics, computational chemistry and radiation models must be used. Arc jet tunnel tests serve to validate these models. To perform accurate simulations inlet and boundary-conditions are needed, which come from measurements of the flowfield. The present study is concerned with measurements in the plenum region of an arc heater. In the past, conditions in the arc heater flowfield have been predicted using simulations since conventional measurement techniques could not be used in the harsh extremely high temperature environment. The present study is part of a recent push to utilize optical techniques to help better characterize the arc jet flowfields. Emission measurements have been made in the shock layer and the constrictor section of the arc heater to determine temperatures and species number densities. LIF measurements have been made in the free stream to determine temperature and velocity.

Donohue, Jim↗

NASA NTRS1999

Proceedings of the Second Annual Symposium for Nondestructive Evaluation of Bond Strength

Ultrasonics, microwaves, optically stimulated electron emission (OSEE), and computational chemistry approaches have shown relevance to bond strength determination. Nonlinear ultrasonic nondestructive evaluation methods, however, have shown the most effectiveness over other methods on adhesive bond analysis. Correlation to changes in higher order material properties due to microstructural changes using nonlinear ultrasonics has been shown related to bond strength. Nonlinear ultrasonic energy is an order of magnitude more sensitive than linear ultrasound to these material parameter changes and to acoustic velocity changes caused by the acoustoelastic effect when a bond is prestressed. Signal correlations between non-linear ultrasonic measurements and initialization of bond failures have been measured. This paper reviews bond strength research efforts presented by university and industry experts at the Second Annual Symposium for Nondestructive Evaluation of Bond Strength organized by the NDE Sciences Branch at NASA Langley in November 1998.

Roberts, Mark J.↗

NASA NTRS2001

Equivalent-Continuum Modeling of Nano-Structured Materials

A method has been developed for modeling structure-property relationships of nano-structured materials. This method serves as a link between computational chemistry and solid mechanics by substituting discrete molecular structures with an equivalent-continuum model. It has been shown that this substitution may be accomplished by equating the vibrational potential energy of a nano-structured material with the strain energy of representative truss and continuum models. As an important example with direct application to the development and characterization of single-walled carbon nanotubes, the model has been applied to determine the effective continuum geometry of a graphene sheet. A representative volume element of the equivalent-continuum model has been developed with an effective thickness. This effective thickness has been shown to be similar to, but slightly smaller than, the interatomic spacing of graphite.

Odegard, Gregory M.↗

NASA NTRS2002

Equivalent-Continuum Modeling With Application to Carbon Nanotubes

A method has been proposed for developing structure-property relationships of nano-structured materials. This method serves as a link between computational chemistry and solid mechanics by substituting discrete molecular structures with equivalent-continuum models. It has been shown that this substitution may be accomplished by equating the vibrational potential energy of a nano-structured material with the strain energy of representative truss and continuum models. As important examples with direct application to the development and characterization of single-walled carbon nanotubes and the design of nanotube-based devices, the modeling technique has been applied to determine the effective-continuum geometry and bending rigidity of a graphene sheet. A representative volume element of the chemical structure of graphene has been substituted with equivalent-truss and equivalent continuum models. As a result, an effective thickness of the continuum model has been determined. This effective thickness has been shown to be significantly larger than the interatomic spacing of graphite. The effective thickness has been shown to be significantly larger than the inter-planar spacing of graphite. The effective bending rigidity of the equivalent-continuum model of a graphene sheet was determined by equating the vibrational potential energy of the molecular model of a graphene sheet subjected to cylindrical bending with the strain energy of an equivalent continuum plate subjected to cylindrical bending.

Odegard, Gregory M.↗

NASA NTRS1998

Predictive Models for Semiconductor Device Design and Processing

The device feature size continues to be on a downward trend with a simultaneous upward trend in wafer size to 300 mm. Predictive models are needed more than ever before for this reason. At NASA Ames, a Device and Process Modeling effort has been initiated recently with a view to address these issues. Our activities cover sub-micron device physics, process and equipment modeling, computational chemistry and material science. This talk would outline these efforts and emphasize the interaction among various components. The device physics component is largely based on integrating quantum effects into device simulators. We have two parallel efforts, one based on a quantum mechanics approach and the second, a semiclassical hydrodynamics approach with quantum correction terms. Under the first approach, three different quantum simulators are being developed and compared: a nonequlibrium Green's function (NEGF) approach, Wigner function approach, and a density matrix approach. In this talk, results using various codes will be presented. Our process modeling work focuses primarily on epitaxy and etching using first-principles models coupling reactor level and wafer level features. For the latter, we are using a novel approach based on Level Set theory. Sample results from this effort will also be presented.

Meyyappan, Meyya↗

NASA NTRS2002

Quasi 1-D Study of Pulse Detonation Rocket Engine Blowdown Gasdynamics and Performance

This viewgraph representation provides an overview of research which develops a quasi one dimensional chemistry computational fluid dynamics code to study the effect of nozzle design on the performance of pulse detonation rocket engines (PDREs). Topics considered include: PDREs vs. steady-state rocket engines (SSREs), PDRE cycles, numerical models of idealized PDRE performance, thrust determination of PDRE, specific geometries, and nozzle design and geometry.

Morris, Christopher↗

NASA NTRS2004

Numerical Modeling of Pulse Detonation Rocket Engine Gasdynamics And Performance

Pulse detonation rocket engines (PDREs) offer potential performance improvements over conventional designs, but represent a challenging modeling task. A quasi-1-D, finite-rate chemistry computational fluid dynamics model for PDREs is described and implemented. Four different PDRE geometries are evaluated in this work: a baseline detonation tube, a detonation tube with a straight extension, and a detonation tube with two types of converging-diverging (C-D) nozzles. The effect of extension length and C-D nozzle area ratio on the single-shot gasdynamics and performance of a PDRE is studied over a wide range of blowdown pressure ratios (1-1000). The results indicate that a C-D nozzle is generally more effective than a straight extension in improving PDRE performance, particularly at higher pressure ratios. Additionally, the results show that the blowdown process of the C-D nozzle systems could be beneficially cut off well before the pressure at the end-wall reaches the ambient value. The performance results are also compared to a steady-state rocket system using similar modeling assumptions.

Morris, Christopher I.↗

NASA NTRS1995

CARES/LIFE Software Commercialization

The NASA Lewis Research Center has entered into a letter agreement with BIOSYM Technologies Inc. (now merged with Molecular Simulations Inc. (MSI)). Under this agreement, NASA will provide a developmental copy of the CARES/LIFE computer program to BIOSYM for evaluation. This computer code predicts the time-dependent reliability of a thermomechanically loaded component. BIOSYM will become familiar with CARES/LIFE, provide results of computations useful in validating the code, evaluate it for potential commercialization, and submit suggestions for improvements or extensions to the code or its documentation. If BIOSYM/Molecular Simulations reaches a favorable evaluation of CARES/LIFE, NASA will enter into negotiations for a cooperative agreement with BIOSYM/Molecular Simulations to further develop the code--adding features such as a user-friendly interface and other improvements. This agreement would give BIOSYM intellectual property rights in the modified codes, which they could protect and then commercialize. NASA would provide BIOSYM with the NASA-developed source codes and would agree to cooperate with BIOSYM in further developing the code. In return, NASA would receive certain use rights in the modified CARES/LIFE program. Presently BIOSYM Technologies Inc. has been involved with integration issues concerning its merger with Molecular Simulations Inc., since both companies used to compete in the computational chemistry market, and to some degree, in the materials market. Consequently, evaluation of the CARES/LIFE software is on hold for a month or two while the merger is finalized. Their interest in CARES continues, however, and they expect to get back to the evaluation by early November 1995.

Source record↗