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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 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Numerical Methods of Computational Electromagnetics for Complex Inhomogeneous Systems

Understanding electromagnetic phenomena is the key in many scientific investigation and engineering designs such as solar cell designs, studying biological ion channels for diseases, and creating clean fusion energies, among other things. The objectives of the project are to develop high order numerical methods to simulate evanescent electromagnetic waves occurring in plasmon solar cells and biological ion-channels, where local field enhancement within random media in the former and long range electrostatic interactions in the latter are of major challenges for accurate and efficient numerical computations. We have accomplished these objectives by developing high order numerical methods for solving Maxwell equations such as high order finite element basis for discontinuous Galerkin methods, well-conditioned Nedelec edge element method, divergence free finite element basis for MHD, and fast integral equation methods for layered media. These methods can be used to model the complex local field enhancement in plasmon solar cells. On the other hand, to treat long range electrostatic interaction in ion channels, we have developed image charge based method for a hybrid model in combining atomistic electrostatics and continuum Poisson-Boltzmann electrostatics. Such a hybrid model will speed up the molecular dynamics simulation of transport in biological ion-channels.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1984

A computational study of complex three-dimensional compressible turbulent flow fields

Solutions of the time dependent, Reynolds-averaged, Navier-Stokes equations are presented and are compared with a family of experimental results for the three-dimensional interaction of a shock wave with a turbulent boundary layer. The solutions correctly predict the major features of the flow field independent of the shock strength and the extent of separation when using a two-equation turbulence model with wall functions. The experimentally observed boundary between cylindrical and conical flow regimes is also predicted. However, for the flow fields with large separated zones, the details of the measured pressure distributions are not accurately computed, which indicates a need for improved turbulence modeling and/or grid resolution.

Horstman, C. C.↗
DOE OSTI2024

A computational approach to complex junctions and interfaces

Molecular- and nano- junctions, surfaces, interfaces, and interfacial processes have been the subjects of this DOE supported program for about 20 years. We have investigated electronic and magnetic structure, spin-dependent charge transport, and emerging phenomena at surfaces and interfaces in a number of physical systems ranging from nano-clusters, to nanowires, to two-dimensional (2D) crystals and their interactions, to bulk matter. Eighty-four refereed papers were published [1-84], with a majority effort from the group led by the PI, and over a hundred presentations were made at international conferences. We use first-principles methods in the framework of density functional theory in conjunction with nano-equilibrium Green function techniques, semi-empirical Boltzmann transport theory, tight-binding models, and the Hubbard model and many-body wavefunction approaches. In pursuing our scientific goals, we have also developed a number of computational algorithms and computational packages.

2D materials↗
DOE OSTI2023

Computer Simulation of Complex Systems at the Extremes of pH (Final Report)

During the final funding period of the above-mentioned grant, a number of key milestones were achieved as they relate to the Separation Science program. Below are the descriptions of those efforts and the papers published in support of them (see also submitted publication list). There was a strong focus during the final funding period was on hydrated protons and the unique properties of acidic solutions, which as pertinent to many separations processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Photoelectron spectroscopic and computational study of [EDTA•M(III)]- complexes (M = H3, Al, Sc, V-Co)

Metal-EDTA complexes are commonly existed as biological redox reagents. We havegenerated a series of such complexes, [EDTA•M(III)]- (M = Al, Sc, V-Co), via electrospray ionization and characterized them by cryogenic mass-selected negative ion photoelectron spectroscopy (NIPES) and theoretical calculations. Experiments clearly revealed one more spectral band at low electron binding energy for transition metal complexes with d electrons (M = V-Co) than those without d electrons (M = Al and Sc). Quantum chemical calculations suggested that all of the metal-complexes possess hexacoordinated metal-ligand binding motifs, from which the calculated adiabatic/vertical detachment energy (ADE/VDE) and band gaps are in good agreement with experimental values. Direct spectrum and electronic structure analyses indicted that [EDTA•V(III)]- can be easily oxidized to [EDTA•V(IV)] with the smallest ADE/VDE of 3.95/4.40 eV among these metal-complexes, but further oxidation is hindered by the existence of a 2.30 eV band gap, a fact that accords with the special redox behavior of vanadium-containing species in biology cells. Spin density and molecular orbital analyses reveal that [EDTA•V(III)]- was overwhelmingly detached from vanadium atom, in a stark contrast to [EDTA•Sc(III)/Al(III)]- where the detachment occurred from the EDTA ligand. For all other metal complex anions, from M = Cr to Co, the detachment process is derived from contributions from both the metal and ligand. The intrinsic electronic and geometric structures of these complexes, obtained in this work, provide a molecular foundation to better understand their redox chemistries and specific metal bindings in condensed phases and biology cells.

Yuan, Qinqin↗
NASA NTRS1993

Space transportation vehicle design evaluation using saturated designs

An important objective in the preliminary design and evaluation of space transportation vehicles is to find the best values of design variables that optimize the performance characteristic (e.g. dry weight). For a given configuration, the vehicle performance can be determined by the use of complex sizing and performance evaluation computer programs. These complex computer programs utilize iterative algorithms and they are generally too expensive and/or difficult to use directly in multidisciplinary design optimization. An alternative is to use response surface methodology (RSM) and obtain quadratic polynomial approximations to the functional relationships between performance characteristics and design variables. In RSM, these approximation models are then used to determine optimum design parameter values and for rapid sensitivity studies. Constructing a second-order model requires that 'n' design parameters be studied at least at 3 levels (values) so that the coefficients in the model can be estimated. There, 3(n) factorial experiments (point designs or observations) may be necessary. For small values of 'n' such as two or three, this design works well. However, when a large number of design parameters are under study, the number of design points required for a full-factorial design may become excessive. Fortunately, these quadratic polynomial approximations can be obtained by selecting an efficient design matrix using central composite designs (CCD) from design of experiments theory. Each unique point design from the CCD matrix is then conducted using computerized analysis tools (e.g. POST, CONSIZ, etc.). In the next step, least squares regression analysis is used to calculate the quadratic polynomial coefficients from the data. However, in some multidisciplinary applications involving a large number of design variables and several disciplines, the computerized performance synthesis programs may get too time consuming and expensive to run even with the use of efficient central composite designs. In such cases, it may be preferable to keep the number of design points to an absolute minimum and trade some model accuracy with cost. For this purpose, another class of experimental designs, called saturated D-optimal designs may be utilized for generating a matrix of vehicle designs. A design is called saturated when the number of design points is exactly equal to the number of terms in the model to be fitted. As a result, saturated designs require the absolute minimum number of design points ((n+1)(n+2)/s) to estimate the quadratic polynomial model coefficients. Saturated designs can be generated using the D-optimality criterion. A good saturated design should give rise to least squares estimates with minimum generalized variance.

Unal, Resit↗
DOE OSTI2023

Importance of Dispersion in the Molecular Geometries of Mn(III) Spin-Crossover Complexes

The computational investigation of the molecular geometries of a pair of manganese(III) spin-crossover complexes is reported. For the geometry of the quintet high-spin state, density functionals significantly overestimate Mn–Namine bond distances, although the geometry for the triplet intermediate-spin state is well described. Here, comparisons with several wave function-based methods demonstrate that this error is due to the limited ability of commonly used density functionals to recover dispersion beyond a certain extent. Among the methods employed for geometry optimization, restricted open-shell Møller–Plesset perturbation theory (MP2) appropriately describes the high-spin geometry but results in a slightly shorter Mn–O distance in both spin states. On the other hand, extended multistate complete active space second-order perturbation theory (XMS-CASPT2) provides a good description of the geometry for the intermediate-spin state but also sufficiently recovers dispersion, performing well for the high-spin state. Despite the fact that the electronic structure of both spin states is dominated by one-electron configuration, XMS-CASPT2 offers a balanced approach, leading to molecular geometries with much better agreement with experiment than MP2 and DFT. A scan along the Mn–N amine bond demonstrates that for these complexes coupled cluster methods (i.e., DLPNO-CCSD(T)) also yield bond distances in agreement with experiment while multiconfiguration pair density functional theory (MC-PDFT) is unable to recover dispersion well enough, analogous to single-reference DFT.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1982

Conference on Complex Turbulent Flows: Comparison of Computation and Experiment, Stanford University, Stanford, CA, September 14-18, 1981, Proceedings. Volume 2 - Taxonomies, reporters' summaries, evaluation, and conclusions

Computational techniques for simulating turbulent flows were explored, together with the results of experimental investigations. Particular attention was devoted to the possibility of defining a universal closure model, applicable for all turbulence situations; however, conclusions were drawn that zonal models, describing localized structures, were the most promising techniques to date. The taxonomy of turbulent flows was summarized, as were algebraic, differential, integral, and partial differential methods for numerical depiction of turbulent flows. Numerous comparisons of theoretically predicted and experimentally obtained data for wall pressure distributions, velocity profiles, turbulent kinetic energy profiles, Reynolds shear stress profiles, and flows around transonic airfoils were presented. Simplifying techniques for reducing the necessary computational time for modeling complex flowfields were surveyed, together with the industrial requirements and applications of computational fluid dynamics techniques.

Kline, S. J.↗