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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
All sourcesNASA NTRSDOE OSTI
NASA NTRS1977

Gravitational potential energy of the earth: A spherical harmonic approach

A spherical harmonic equation for the gravitational potential energy of the earth is derived for an arbitrary density distribution by conceptually bringing in mass-elements from infinity and building up the earth shell upon spherical shell. The zeroth degree term in the spherical harmonic equation agrees with the usual expression for the energy of a radial density distribution. The second degree terms give a maximum nonhydrostatic energy in the mantle and crust of -2.77 x 10 to the twenty-ninth power ergs, an order of magnitude. If the earth is assumed to be a homogeneous viscous oblate spheroid relaxing to an equilibrium shape, then a lower limit to the mantle viscosity of 1.3 x 10 to the twentieth power poises is found by assuming the total geothermal flux is due to viscous dissipation. If the nonequilibrium figure is dynamically maintained by the earth acting as a heat engine at one per cent efficiency, then the viscosity is ten to the twenty second power poises, a number preferred by some as the viscosity of the mantle.

Rubincam, D. P.↗
NASA NTRS1979

Gravitational potential energy of the earth - A spherical harmonic approach

A spherical harmonic equation for the gravitational potential energy of the earth is derived for an arbitrary density distribution by conceptually bringing in mass-elements from infinity and building up the earth shell upon spherical shell. The zeroth degree term in the spherical harmonic expansion agrees with the usual expression for the energy of a radial density distribution. The second degree terms give a maximum nonhydrostatic energy in the crust and mantle of -2.77 x 10 to the 29th ergs, an order of magnitude below McKenzie's (1966) estimate. McKenzie's result stems from mathematical error. Our figure is almost identical with Kaula's (1963) estimate of the minimum shear strain energy in the mantle, a not unexpected result on the basis of the virial theorem. If the earth is assumed to be a homogeneous viscous oblate spheroid relaxing to an equilibrium shape, then a lower limit to the mantle viscosity of 1.3 x 10 to the 20th P is found by assuming that the total geothermal flux is due to viscous dissipation of energy. This number is almost six orders of magnitude below MacDonald's (1966) estimate of the viscosity and removes his objection to convection. If the nonequilibrium figure is dynamically maintained by the earth acting as a heat engine at 1% efficiency, then the viscosity is 10 to the 22nd P, a number preferred by Cathles (1975) and Peltier and Andrew (1976) as the viscosity of the mantle.

Rubincam, D. P.↗
DOE OSTI2022

Intersections of Disadvantaged Communities and Renewable Energy Potential: Analyses to Inform Equitable Investment Prioritization

Renewable energy development can bolster local economies through job creation, local tax revenues, and reduced energy costs; however, communities most in need of economic development and employment opportunities often see lower levels of renewable energy deployment. Megan Day and Liz Ross, along with their co-authors and supported by NREL's Sustainable Communities Catalyzer, identified areas where disadvantaged community indicators intersect with high potential for renewable energy deployment. Through a geospatial intersection of energy burden, environmental hazard, and sociodemographic data with the technical generation potential and levelized cost of energy for multiple renewable energy technologies, we identified trends across disadvantaged community indicators and renewable energy deployment potential. Combining metrics across several tools, including the State and Local Planning for Energy (SLOPE) platform, the Low-Income Energy Affordability (LEAD) tool, and the Environmental Justice Screening and Mapping (EJSCREEN) tool, we compiled a dataset that can be used to inform national- and state-level energy-related assistance programs, economic development efforts, and infrastructure programs seeking to prioritize investments in disadvantage communities.

catalyzer↗
DOE OSTI2021

Theoretical study of the HCS + –H 2 van der Waals complex: potential energy surface, rovibrational bound states, and rotationally inelastic collisional cross sections

An accurate ground-state intermolecular potential energy surface (PES) was calculated for the HCS + –H 2 complex. The surface was constructed from 3023 ab initio energies, computed with explicitly correlated coupled-cluster theory, CCSD(T)-F12b, with extrapolation to the complete basis set limit (VTZ-F12/VQZ-F12). The new 4D PES was used to compute rovibrational energies, rota- tional constants, and close-coupling quantum scattering calculations at low collision energies. A symmetry-adapted Lanczos algorithm was used to variationally compute the low-lying rovibrational bound states. Rotational constants for states of two isomers were determined from the energy levels and reported in hopes of motivating experiments. The rotationally inelastic state-to-state cross sections of HCS + by collision with para- and ortho-H 2 were computed and compared, and trends and propensities are discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1973

Solar energy potential

The potential of solar energy as a national resource is discussed. Research and development programs for the development of eleven concepts are described to show the proposed funding for each year over a fifteen year period. The estimated energy contributions by period for each of the solar concepts are analyzed. The estimated impact of the solar concepts to the year 2020 are tabulated.

Source record↗
NASA NTRS1991

Theoretical characterization of the potential energy surface for H + N2 yields HN2. III - Calculations for the excited state surfaces

Additional calculations which characterize potential energy sources (PESs) for the excited 3A-double-prime state, for a bound 2(2A-prime) state, for HN2(+), and for the Rydberg states associated with HN2(+). It is anticipated that these excited state PESs will be important in interpreting and designing experiments to characterize the ground state HN2 species via neutralized ion beam techniques.

Walch, Stephen P.↗
NASA NTRS1996

Ab initio Potential-Energy Surfaces and Electron-Spin-Exchange Cross Sections for H-O2 Interactions

Accurate quartet- and doublet-state potential-energy surfaces for the interaction of a hydrogen atom and an oxygen molecule in their ground states have been determined from an ab initio calculation using large-basis sets and the internally contracted multireference configuration interaction method. These potential surfaces have been used to calculate the H-O2 electron-spin-exchange cross section; the square root of the cross section (in a(sub 0)), not taking into account inelastic effects, can be obtained approximately from the expressions 2.390E(sup -1/6) and 5.266-0.708 log10(E) at low and high collision energies E (in E(sub h)), respectively. These functional forms, as well as the oscillatory structure of the cross section found at high energies, are expected from the nature of the interaction energy. The mean cross section (the cross section averaged over a Maxwellian velocity distribution) agrees reasonably well with the results of measurements.

Stallcop, James R.↗
DOE OSTI2020

Incorporating Electronic Information into Machine Learning Potential Energy Surfaces via Approaching the Ground-State Electronic Energy as a Function of Atom-Based Electronic Populations

Machine learning (ML) approximations to density functional theory (DFT) potential energy surfaces (PESs) are showing great promise for reducing the computational cost of accurate molecular simulations, but at present, they are not applicable to varying electronic states, and in particular, they are not well suited for molecular systems in which the local electronic structure is sensitive to the medium to long-range electronic environment. With this issue as the focal point, we present a new machine learning approach called "BpopNN" for obtaining efficient approximations to DFT PESs. Conceptually, the methodology is based on approaching the true DFT energy as a function of electron populations on atoms; in practice, this is realized with available density functionals and constrained DFT (CDFT). Additionally, the new approach creates approximations to this function with neural networks. These approximations thereby incorporate electronic information naturally into a ML approach, and optimizing the model energy with respect to populations allows the electronic terms to self-consistently adapt to the environment, as in DFT. We confirm the effectiveness of this approach with a variety of calculations on LinHn clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1995

A New Potential Energy Surface for N+O2: Is There an NOO Minimum?

We report a new calculation of the N+02 potential energy surface using complete active space self-consistent field internally contracted configuration interaction with the Dunning correlation consistent basis sets. The peroxy isomer of N02 is found to be a very shallow minimum separated from NO+O by a barrier of only 0.3 kcal/mol (excluding zero-point effects). The entrance channel barrier height is estimated to be 8.6 kcal/mol for ICCI+Q calculations correlating all but the Ols and N1s electrons with a cc-p VQZ basis set.

Walch, Stephen P.↗
NASA NTRS1983

A potential-energy scaling model to simulate the initial stages of thin-film growth

A solid on solid (SOS) Monte Carlo computer simulation employing a potential energy scaling technique was used to model the initial stages of thin film growth. The model monitors variations in the vertical interaction potential that occur due to the arrival or departure of selected adatoms or impurities at all sites in the 400 sq. ft. array. Boltzmann ordered statistics are used to simulate fluctuations in vibrational energy at each site in the array, and the resulting site energy is compared with threshold levels of possible atomic events. In addition to adsorption, desorption, and surface migration, adatom incorporation and diffusion of a substrate atom to the surface are also included. The lateral interaction of nearest, second nearest, and third nearest neighbors is also considered. A series of computer experiments are conducted to illustrate the behavior of the model.

Heinbockel, J. H.↗
NASA NTRS1990

Theoretical characterization of the 5Pi and 3Pi potential energy surfaces for NH + O yields N + OH

The reactant, product, and saddle point regions of the 5Pi and 3Pi potential energy surfaces for the reaction NH + O yields N + OH have been characterized using complete active space self consistent field/externally contracted configuration interaction calculations with large atomic natural orbital basis sets. The computed barrier heights are 5.6 and 11.7 kcal/mol on the 5Pi and 3Pi surfaces, respectively. Transition state theory with an Eckart tunneling correction is used to estimate the rate constant on the 5Pi surface.

Walch, Stephen P.↗
NASA NTRS1997

An Accurate Potential Energy Surface for H2O

We have carried out extensive high quality ab initio electronic structure calculations of the ground state potential energy surface (PES) and dipole moment function (DMF) for H2O. A small adjustment is made to the PES to improve the agreement of line positions from theory and experiment. The theoretical line positions are obtained from variational ro-vibrational calculations using the exact kinetic energy operator. For the lines being fitted, the root-mean-square error was reduced from 6.9 to 0.08 /cm. We were then able to match 30,092 of the 30,117 lines from the HITRAN 96 data base to theoretical lines, and 80% of the line positions differed less than 0.1 /cm. About 3% of the line positions in the experimental data base appear to be incorrect. Theory predicts the existence of many additional weak lines with intensities above the cutoff used in the data base. To obtain results of similar accuracy for HDO, a mass dependent correction to the PH is introduced and is parameterized by simultaneously fitting line positions for HDO and D2O. The mass dependent PH has good predictive value for T2O and HTO. Nonadiabatic effects are not explicitly included. Line strengths for vibrational bands summed over rotational levels usually agree well between theory and experiment, but individual line strengths can differ greatly. A high temperature line list containing about 380 million lines has been generated using the present PES and DMF

Schwenke, David W.↗
DOE OSTI2025

Comparative Study of Enhanced Geothermal System Supply Curves Across CONUS from Two Temperature Models Using the Renewable Energy Potential Model (reV)

Enhanced geothermal systems (EGS) have had recent breakthroughs within the geothermal sector. These breakthroughs are reflected in the National Renewable Energy Laboratory (NREL) 2024 Annual Technology Baseline and will result in updated EGS supply curves (i.e., the available resource capacity relative to cost). Our research uses NREL's Renewable Energy Potential (reV) model to compare EGS supply curves across the conterminous United States (CONUS) for two different temperature models: the Stanford temperature model (STM) and the Southern Methodist University temperature model (SMU). The reV model provides the levelized cost of energy (LCOE) at a consistent resolution across CONUS, taking into consideration transmission costs and constraints as well as technical exclusions pertaining to sensitive cultural, ecological, or infrastructure locations. In addition to a countrywide analysis of both models, we also conducted a regional analysis of Texas. We observed the STM had, on average, lower temperatures across different depths, resulting in slightly higher mean and median LCOEs as compared to the SMU temperature model at the same depths. In the regional analysis for Texas, however, when we compared only the common points between the two temperature models, the STM had lower median and mean LCOEs compared to SMU due to higher temperatures at depths greater than 5 km.

enhanced geothermal systems↗
NASA NTRS1994

Convective available potential energy in the environment of oceanic and continental clouds: Correction and comments

In 1980, Zipser and LeMone estimated the convective available potential energy (CAPE) for the Thunderstorm Project cumulonimbus environment to be about 3000 J per kg. By assuming the most adiabat reported by Byers and Braham (1949) to be that of an undilute parcel rather than a reference moist adiabat, a significant error was introduced. On the basis of recent calculations made under similar conditions in Oklahoma and Florida, CAPE is now estimated to be considerably lower. These lower CAPE estimates shed doubt on the suggestion that differences in CAPE account for differences in the vertical velocities in convective updrafts over land and over the ocean.

Lucas, Christopher↗
NASA NTRS1991

Use of scaled external correlation, a double many-body expansion, and variational transition state theory to calibrate a potential energy surface for FH2

New ab initio results and a double many-body expansion formalism have been used to parameterize a new FH2 potential energy surface with improved properties near the saddle point and in the region of long-range attraction. The functional form of the new surface includes dispersion forces by a double many-body expansion. Stationary point properties for the new surface are calculated along with the product-valley barrier maxima of vibrationally adiabatic potential curves for F + H2 - HF(nu-prime = 3) + H, F + HD - HF(nu-prime = 3) + D, and F + D2 - DF(nu-prime = 4) + D. The new surface should prove useful for studying the effect on dynamics of a low, early barrier with a wide, flat bend potential.

Lynch, Gillian C.↗
NASA NTRS1991

Calculations of H2O microwave line broadening in collisions with He atoms - Sensitivity to potential energy surfaces

Theoretical computations of broadening parameters are reported for three microwave lines of H2O in a bath of He atoms. The potential-energy surfaces employed are corrected for basis-set superposition error, and their reliability is checked by repeating the calculations with a different basis set for orbital expansion. The results are presented in extensive tables and discussed in detail. The corrections applied are shown to have a significant impact on the accuracy of the room-temperature broadenings determined: 8.9 sq A for the 22.2-GHz line, 11.8 sq A for the 183,3-GHz line, and 10.0 sq A for the 380.2-GHz line, in good agreement with published experimental data. The importance of collisional broadening for the atmospheric transmission of radiation and for remote-sensing applications is indicated.

Green, Sheldon↗
NASA NTRS1994

A New Global Potential Energy Surface for the Hydroperoxyl Radical, HO2: Reaction Coefficients for H + O2 and Vibrational Splittings for H Atom Transfer

A new analytic global potential energy surface describing the hydroperoxyl radical system H((sup 2)S) + O2(X (sup 3)Sigma((sup -)(sub g))) (reversible reaction) HO2 ((X-tilde) (sup 2)A'') (reversible reaction) O((sup 3)P) + O H (X (sup 2)Pi) has been fitted using the ab initio complete active space SCF (self-consistent-field)/externally contracted configuration interaction (CASSCF/CCI) energy calculations of Walch and Duchovic. Results of quasiclassical trajectory studies to determine the rate coefficients of the forward and reverse reactions at combustion temperatures will be presented. In addition, vibrational energy levels were calculated using the quantum DVR-DGB (discrete variable representation-distributed Gaussian basis) method and the splitting due to H atom migration is investigated. The material of the proposed presentation was reviewed and the technical content will not reveal any information not already in the public domain and will not give any foreign industry or government a competitive advantage.

Dateo, Christopher E.↗