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At least 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Durable low surface-energy surfaces

A formulation for forming a low surface-energy surface on a substrate having (i) a fluoroalkyl silane having a low surface energy part, (ii) a liquid crystal silane operable for enhancing the orientation of the molecules of the fluoroalkyl silane and for crosslinking with the fluoroalkyl silane, and, (iii) a transport medium for applying the fluoroalkyl silane and the liquid crystal silane to the surface of a substrate. In one embodiment the formulation can includes a crosslinking agent for crosslinking the fluoroalkyl silane. In another embodiment the formulation has a condensation catalyst for enhancing chemical bonding of the fluoroalkyl silane to the substrate. The transport medium can be an alcohol such as methanol or ethanol.

Willis, Paul B.↗
NASA NTRS2014

Highly Accurate Potential Energy Surface, Dipole Moment Surface, Rovibrational Energy Levels, and Infrared Line List for (32)S(16)O2 up to 8000 cm(exp -1)

A purely ab initio potential energy surface (PES) was refined with selected (32)S(16)O2 HITRAN data. Compared to HITRAN, the root-mean-squares error (RMS) error for all J=0-80 rovibrational energy levels computed on the refined PES (denoted Ames-1) is 0.013 cm(exp -1). Combined with a CCSD(T)/aug-cc-pV(Q+d)Z dipole moment surface (DMS), an infrared (IR) line list (denoted Ames-296K) has been computed at 296K and covers up to 8,000 cm(exp -1). Compared to the HITRAN and CDMS databases, the intensity agreement for most vibrational bands is better than 85-90%. Our predictions for (34)S(16)O2 band origins, higher energy (32)S(16)O2 band origins and missing (32)S(16)O2 IR bands have been verified by most recent experiments and available HITRAN data. We conclude that the Ames-1 PES is able to predict (32/34)S(16)O2 band origins below 5500 cm(exp -1) with 0.01-0.03 cm(exp -1) uncertainties, and the Ames-296K line list provides continuous, reliable and accurate IR simulations. The Ka-dependence of both line position and line intensity errors is discussed. The line list will greatly facilitate SO2 IR spectral experimental analysis, as well as elimination of SO2 lines in high-resolution astronomical observations.

Sulfur Dioxide (SO2)↗
NASA NTRS1975

Surface energy and surface tension at holes and cracks

The concept of surface tension and surface energy of solids was used by Griffith to obtain a criterion for the extension of cracks in brittle materials. Griffith, however, neglected the stresses due to the normal traction at the crack implied by the surface tension. A complete solution to the problem of an elliptic hole in an infinite plate with surface tension loading at the hole is given. Complex potentials are given in closed form in terms of elliptic integrals of the first, second, and third kinds. Stress distributions are studied. For a flat crack, the nature of the singularity at the tip is shown to be radically different from that usually encountered in fracture mechanics. The implications of our analysis for theories of fracture in brittle materials are discussed.

Rajapakse, Y. D. S.↗
NASA NTRS1994

Computed Potential Energy Surfaces and Minimum Energy Pathways for Chemical Reactions

Computed potential energy surfaces are often required for computation of such parameters as rate constants as a function of temperature, product branching ratios, and other detailed properties. For some dynamics methods, global potential energy surfaces are required. In this case, it is necessary to obtain the energy at a complete sampling of all the possible arrangements of the nuclei, which are energetically accessible, and then a fitting function must be obtained to interpolate between the computed points. In other cases, characterization of the stationary points and the reaction pathway connecting them is sufficient. These properties may be readily obtained using analytical derivative methods. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method to obtain accurate energetics, gives usefull results for a number of chemically important systems. The talk will focus on a number of applications including global potential energy surfaces, H + O2, H + N2, O(3p) + H2, and reaction pathways for complex reactions, including reactions leading to NO and soot formation in hydrocarbon combustion.

Walch, Stephen P.↗
NASA NTRS1991

Theoretical characterization of the potential energy surface for the reversible reaction H + O2 yields HO2(asterisk) yields OH + O. III - Computed points to define a global potential energy surface

Computed energies and geometries are reported which, combined with previously published calculations, permit a global representation of the potential energy surface for the reaction H + O2 yields HO2(asterisk) yields OH + O. These new calculations characterize the potential energy surface (PES) for all H atom angles of approach to O2 and for the region of the inner repulsive wall. The region of the T-shaped H-O2 exchange saddle point is connected with the constrained energy minimum (CEM) path, and a new collinear H-O2 exchange saddle point is characterized which lies only 9 kcal/mol above the H + O2 asymptote. A vibrational analysis which utilizes local cubic and quartic polynomial representations of the PES along the CEM path has been carried out. Optimal geometries, energies, and harmonic frequencies are reported along with anharmonic analyses for the O2 and OH asymptotes and for the HO2 minimum region of the PES.

Walch, Stephen P.↗
NASA NTRS1994

Multilayer Relaxation and Surface Energies of Metallic Surfaces

The perpendicular and parallel multilayer relaxations of fcc (210) surfaces are studied using equivalent crystal theory (ECT). A comparison with experimental and theoretical results is made for AI(210). The effect of uncertainties in the input parameters on the magnitudes and ordering of surface relaxations for this semiempirical method is estimated. A new measure of surface roughness is proposed. Predictions for the multilayer relaxations and surface energies of the (210) face of Cu and Ni are also included.

Bozzolo, Guillermo↗
NASA NTRS1994

Computed Potential Energy Surfaces and Minimum Energy Pathway for Chemical Reactions

Computed potential energy surfaces are often required for computation of such observables as rate constants as a function of temperature, product branching ratios, and other detailed properties. We have found that computation of the stationary points/reaction pathways using CASSCF/derivative methods, followed by use of the internally contracted CI method with the Dunning correlation consistent basis sets to obtain accurate energetics, gives useful results for a number of chemically important systems. Applications to complex reactions leading to NO and soot formation in hydrocarbon combustion are discussed.

Walch, Stephen P.↗
NASA NTRS1997

Rotational Energy Transfer of N2 Gas Determined Using a New Ab Initio Potential Energy Surface

Rotational energy transfer between two N2 molecules is a fundamental process of some importance. Exchange is expected to play a role, but its importance is somewhat uncertain. Rotational energy transfer cross sections of N2 also have applications in many other fields including modeling of aerodynamic flows, laser operations, and linewidth analysis in nonintrusive laser diagnostics. A number of N2-N2 rigid rotor potential energy surface (PES) has been reported in the literature.

Huo, Winifred M.↗
NASA NTRS2015

Modification of Surface Energy via Direct Laser Ablative Surface Patterning

Surface energy of a substrate is changed without the need for any template, mask, or additional coating medium applied to the substrate. At least one beam of energy directly ablates a substrate surface to form a predefined topographical pattern at the surface. Each beam of energy has a width of approximately 25 micrometers and an energy of approximately 1-500 microJoules. Features in the topographical pattern have a width of approximately 1-500 micrometers and a height of approximately 1.4-100 micrometers.

Wohl, Christopher J., Jr.↗
NASA NTRS1993

Surface energy fluxes at Central Florida during the convection and precipitation electrification experiment

One of the objectives of CaPE is to better understand the convective process in central and south Florida during the warm season. The energy and moisture exchanges between the surface and the atmosphere are closely related to this process. Some recent studies have shown that the surface energy balance plays an important role in the climatic fields (Shukla and Mintz, 1982; Sud and Smith, 1985; Sato et. al, 1989). Surface energy fluxes and related surface processes such as evapotranspiration and sensible heat transfer directly effect the temperature, humidity, cloud formation and precipitation. For example, mesoscale circulation around a discontinuity in vegetation type were shown to be stronger with wet soil than with dry soil using an evapotranspiration model (Pinty et. al, 1989). In order to better describe the processes in the atmosphere at various scales and improve our ability of modeling and predicting weather related events, it is crucial to understand the mechanism of surface energy transfer in relation to atmospheric events. Surface energy flux measurements are required to fully understand the interactions between the atmosphere and the surface.

Nie, D.↗
NASA NTRS1992

Intercomparison and interpretation of surface energy fluxes in atmospheric general circulation models

Responses of the surface energy budgets and hydrologic cycles of 19 atmospheric general circulation models to an imposed, globally uniform sea surface temperature perturbation of 4 K were analyzed. The responses of the simulated surface energy budgets are extremely diverse and are closely linked to the responses of the simulated hydrologic cycles. The response of the net surface energy flux is not controlled by cloud effects; instead, it is determined primarily by the response of the latent heat flux. The prescribed warming of the oceans leads to major increases in the atmospheric water vapor content and the rates of evaporation and precipitation. The increased water vapor amount drastically increases the downwelling IR radiation at the earth's surface, but the amount of the change varies dramatically from one model to another.

Randall, D. A.↗
NASA NTRS1997

Surface Energy Heat Fluxes Using Remotely Sensed Parameters

Realistic estimates of surface energy heat fluxes are needed for the study of water and energy interactions between the land and atmosphere. The primary objective of this work is to study the estimation of surface heat energy fluxes using remote sensing derived parameters under different spatial and temporal conditions. Surface energy fluxes and remote sensing derived data from two sources were analyzed. First, we used surface heat flux, remote sensing, and ancillary data from the International Satellite Land Surface Climatology Project (ISLSCP), mapped at a 1 deg. x 1 deg. grid. Second, we used NOAA AVHRR (1 km), weather station, and ancillary data to derive estimates of surface latent and sensible heat energy fluxes over a 100 sq kilometers area for three test sites: 1) First ISLSCP Field Experiment (FIFE) grassland site, Konza Prairie, Kansas; 2) Howland, Maine Forest Ecosystem Dynamics Site; and 3) Walnut Gulch, scrubland site, surrounding Tombstone, Arizona. Satellite derived estimates of land surface temperature, surface albedo, and spectral vegetation index are used in selected models to provide estimates of surface heat fluxes. Analysis of results from the 1 deg. x 1 deg. grid for North America indicated there were similar, overall correlations between sensible and latent heat energy fluxes versus remotely sensed vegetation index and ground temperature during dry and wet year conditions. However, there were significant differences in correlations between years when stratified by land cover class. Analysis of 100 km x 100 km data (1 km resolution) indicated partitioning the areas in to primary versus secondary cover, with the secondary cover comprising less than 5% of the area, significantly improved surface heat energy flux estimates.

Toll, David L.↗
NASA NTRS1993

Ab Initio Potential Energy Surface for H-H2

Ab initio calculations employing large basis sets are performed to determine an accurate potential energy surface for H-H2 interactions for a broad range of separation distances. At large distances, the spherically averaged potential determined from the calculated energies agrees well with the corresponding results determined from dispersion coefficients; the van der Waals well depth is predicted to be 75 +/- 3 micro E(h). Large basis sets have also been applied to reexamine the accuracy of theoretical repulsive potential energy surfaces (25-70 kcal/mol above the H-H2 asymptote) at small interatomic separations; the Boothroyd, Keogh, Martin, and Peterson (BKMP) potential energy surface is found to agree with results of the present calculations within the expected uncertainty (+/- 1 kcal/mol) of the fit. Multipolar expansions of the computed H-H2 potential energy surface are reported for four internuclear separation distances (1.2, 1.401, 1.449, and 1.7a(0)) of the hydrogen molecule. The differential elastic scattering cross section calculated from the present results is compared with the measurements from a crossed beam experiment.

Patridge, Harry↗
NASA NTRS1976

On surface energy and the continuum thermodynamics of brittle fracture

When a separating body is viewed as a nonequilibrium thermodynamic process, the full thermodynamic nature of the surface energy induced by crack propagation becomes apparent. Within such a general framework it is no longer possible to view the surface energy as a material constant. For the self-propagating crack the induced surface energy is shown to depend explicitly on the square of the crack propagation speed. It is also shown that a separating body produces entropy even though the mechanical response of the solid may be elastic. The introduction of surface quantities such as surface energy into the continuum description of the fracture process forces a major departure from the mechanics appropriate to the nonseparating body. Local equations of balance are no longer obtainable as derived consequences of postulated global balance equations. They must instead be imposed as separate additional postulates.

Eftis, J.↗
NASA NTRS1992

Theoretical characterization of the potential energy surface for NH + NO

The potential energy surface (PES) for NH + NO was characterized using complete active space self-consistent field (CASSCF) gradient calculations to determine the stationary point geometries and frequencies followed by CASSCF/internally contracted configuration interaction (CCI) calculations to refine the energetics. The present results are in qualitative accord with the BAC-MP4 calculations, but there are differences as large as 8 kcal/mol in the detailed energetics. Addition of NH to NO on a (2)A' surface, which correlated with N2 + OH or H + N2O products, involves barriers of 3.2 kcal/mol (trans) and 6.3 kcal/mol (cis). Experimental evidence for these barriers is found in earlier works. The (2)A' surface has no barrier to addition, but does not correlate with products. Surface crossings between the barrierless (2)A' surface and the (2)A' surface may be important. Production of N2 + OH products is predicted to occur via a planar saddle point of (2)A' symmetry. This is in accord with the preferential formation of II(A') lambda doublet levels of OH in earlier experiments. Addition of NH (1)delta to NO is found to occur on an excited state surface and is predicted to lead to N2O product as observed in earlier works.

Walch, Stephen P.↗
NASA NTRS1993

Theoretical characterization of the potential energy surface for NH + NO

The potential energy surface for NH + NO was characterized using complete active space self-consistent field (CASSCF) gradient calculation to determine the stationary point geometries and frequencies followed by CASSCF/internally contracted configuration interaction calculations to refine the energetics. The present results are in qualitative accord with the BAC-MP4 calculations, but there are differences as large as 8 kcal/mol in the detailed energetics.

Walch, Stephen P.↗