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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

RANGE: A robust adaptive nature-inspired global explorer of potential energy surfaces

With the growing demand for realistic representations of chemical structures and the advent of exascale computing, the intelligent sampling of potential energy surfaces and efficient identification of global minima have become more essential but also more feasible. Building on prior studies demonstrating the efficiency of the Artificial Bee Colony (ABC) swarm intelligence algorithm, we report a hybrid metaheuristic framework that integrates the adaptive exploration capabilities of ABC coupled with the exploitation strengths of genetic algorithms (GA) in a scalable, Python-based implementation. The resulting tool, RANGE (Robust Adaptive Nature-inspired Global Explorer), provides seamless interfaces to multiple potential energy evaluators, either directly or via widely used Python libraries, and is designed for high-performance computing environments. We describe the implementation details of RANGE and evaluate its performance, relative to ABC- or GA-alone based algorithms, on a variety of chemical systems, including molecular clusters and heterogeneous surfaces. In conclusion, our results demonstrate RANGE’s efficiency, robustness, and broad applicability in addressing challenging global optimization problems in computational chemistry and materials science.

Algorithms and data structure↗
NASA NTRS1989

Theoretical characterization of the potential energy surface for H + O2 yields HO2(asterisk) yields HO + O. II - The potential for H atom exchange in HO2

The results of CASSCF multireference contracted CI calculations with large ANO basis sets are presented for the exchange region of the HO2 potential-energy surface. The saddle point for H atom exchange is about 13 kcal/mol below the energy of H + O2; therefore, this region of the surface should be accessible during H + O2 recombination and methathesis reactions.

Walch, Stephen P.↗
NASA NTRS2016

Collisional Dissociation of CO: ab initio Potential Energy Surfaces and Quasiclassical Trajectory Rate Coefficients

We have generated accurate global potential energy surfaces for CO+Ar and CO+O that correlate with atom-diatom pairs in their ground electronic states based on extensive ab initio electronic structure calculations and used these potentials in quasi-classical trajectory nuclear dynamics calculations to predict the thermal dissociation rate coefficients over 5000- 35000 K. Our results are not compatible with the 20-45 year old experimental results. For CO + Ar we obtain fairly good agreement with the experimental rate coefficients of Appleton et al. (1970) and Mick and Roth (1993), but our computed rate coefficients exhibit a stronger temperature dependence. For CO + O our dissociation rate coefficient is in close agreement with the value from the Park model, which is an empirical adjustment of older experimental results. However, we find the rate coefficient for CO + O is only 1.5 to 3.3 times larger than CO + Ar over the temperature range of the shock tube experiments (8000-15,000 K). The previously accepted value for this rate coefficient ratio is 15, independent of temperature. We also computed the rate coefficient for the CO + O ex- change reaction which forms C + O2. We find this reaction is much faster than previously believed and is the dominant process in the removal of CO at temperatures up to 16,000 K. As a result, the dissociation of CO is accomplished in two steps (react to form C+O2 and then O2 dissociates) that are endothermic by 6.1 and 5.1 eV, instead of one step that requires 11.2 eV to break the CO bond.

exchange rate coefficient↗
NASA NTRS1997

Collisionless Plasma Modeling in an Arbitrary Potential Energy Distribution

A new technique for calculating a collisionless plasma along a field line is presented. The primary feature of the new model is that it can handle an arbitrary (including nonmonotonic) potential energy distribution. This was one of the limiting constraints on the existing models in this class, and these constraints are generalized for an arbitrary potential energy composition. The formulation for relating current density to the field-aligned potential as well as formulas for density, temperature and energy flux calculations are presented for several distribution functions, ranging from a bi-Lorentzian with a loss cone to an isotropic Maxwellian. A comparison of these results with previous models shows that the formulation reduces.to the earlier models under similar assumptions.

Liemohn, M. W.↗
NASA NTRS1993

Computed potential energy surfaces for chemical reactions

A new global potential energy surface (PES) is being generated for O(P-3) + H2 yields OH + H. This surface is being fit using the rotated Morse oscillator method, which was used to fit the previous POL-CI surface. The new surface is expected to be more accurate and also includes a much more complete sampling of bent geometries. A new study has been undertaken of the reaction N + O2 yields NO + O. The new studies have focused on the region of the surface near a possible minimum corresponding to the peroxy form of NOO. A large portion of the PES for this second reaction has been mapped out. Since state to state cross sections for the reaction are important in the chemistry of high temperature air, these studies will probably be extended to permit generation of a new global potential for reaction.

Walch, Stephen P.↗
NASA NTRS1991

A potential energy surface for the process H2 + H2O yielding H + H + H2O - Ab initio calculations and analytical representation

Extensive ab initio calculations on the ground state potential energy surface of H2 + H2O were performed using a large contracted Gaussian basis set and a high level of correlation treatment. An analytical representation of the potential energy surface was then obtained which reproduces the calculated energies with an overall root-mean-square error of only 0.64 mEh. The analytic representation explicitly includes all nine internal degrees of freedom and is also well behaved as the H2 dissociates; it thus can be used to study collision-induced dissociation or recombination of H2. The strategy used to minimize the number of energy calculations is discussed, as well as other advantages of the present method for determining the analytical representation.

Schwenke, David W.↗
NASA NTRS1990

Theoretical characterization of the potential energy surface for H + N2 yields HN2. II - Computed points to define a global potential

A previous calculation for H + N2 (Walch et al., 1989) focused on the minimum energy path (MEP) region of the potential energy surface and on estimates of the lifetime of the HN2 species. In this paper, energies computed at geometries selected to permit a global representation of the potential energy surface (PES) are reported. As in the previous work, the calculations were performed using the complete active space self-consistent field/externally contracted configuration interaction method. The surface was characterized using the same basis set as in the previous paper except that an improved contraction of the H s-basis is used. Calculations with a larger basis set were carried out along an approximate MEP obtained with the smaller basis set. The new PES exhibits a sharp curvature, which was not present in the previous calculations, and has a slightly narrower and smaller barrier to dissociation. Saddle points for H atom exchange via collinear and T shaped HN2 complexes are also reported.

Walch, Stephen P.↗
NASA NTRS2016

Comparison of Quantum Mechanical and Empirical Potential Energy Surfaces and Computed Rate Coefficients for N2 Dissociation

Comparisons are made between potential energy surfaces (PES) for N2 + N and N2 + N2 collisions and between rate coefficients for N2 dissociation that were computed using the quasiclassical trajectory method (QCT) on these PESs. For N2 + N we compare the Laganas empirical LEPS surface with one from NASA Ames Research Center based on ab initio quantum chemistry calculations. For N2 + N2 we compare two ab initio PESs (from NASA Ames and from the University of Minnesota). These use different methods for computing the ground state electronic energy for N4, but give similar results. Thermal N2 dissociation rate coefficients, for the 10,000K-30,000K temperature range, have been computed using each PES and the results are in excellent agreement. Quasi-stationary state (QSS) rate coefficients using both PESs have been computed at these temperatures using the Direct Molecular Simulation of Schwartentruber and coworkers. The QSS rate coefficients are up to a factor of 5 lower than the thermal ones and the thermal and QSS values bracket the results of shock-tube experiments. We conclude that the combination of ab initio quantum chemistry PESs and QCT calculations provides an attractive approach for the determination of accurate high-temperature rate coefficients for use in aerothermodynamics modeling.

quasiclassical trajectory method↗
NASA NTRS1995

Ab Initio Potential Energy Surfaces and the Calculation of Accurate Vibrational Frequencies

Due to advances in quantum mechanical methods over the last few years, it is now possible to determine ab initio potential energy surfaces in which fundamental vibrational frequencies are accurate to within plus or minus 8 cm(exp -1) on average, and molecular bond distances are accurate to within plus or minus 0.001-0.003 Angstroms, depending on the nature of the bond. That is, the potential energy surfaces have not been scaled or empirically adjusted in any way, showing that theoretical methods have progressed to the point of being useful in analyzing spectra that are not from a tightly controlled laboratory environment, such as vibrational spectra from the interstellar medium. Some recent examples demonstrating this accuracy will be presented and discussed. These include the HNO, CH4, C2H4, and ClCN molecules. The HNO molecule is interesting due to the very large H-N anharmonicity, while ClCN has a very large Fermi resonance. The ab initio studies for the CH4 and C2H4 molecules present the first accurate full quartic force fields of any kind (i.e., whether theoretical or empirical) for a five-atom and six-atom system, respectively.

Lee, Timothy J.↗
NASA NTRS1986

Diabatic heating fields and the generation of available potential energy during FGGE

Global diabatic heating is estimated using fields of directly computed heating components, in particular those due to shortwave radiation, longwave radiation, sensible heating, and latent heating produced every 6 hours. The role of average fields of diabatic heating in the generation of available potential energy is examined. It is observed that latent heating is most significant in generating available potential energy.

Salstein, David A.↗
NASA NTRS1976

MCSCF potential energy surface for photodissociation of formaldehyde

The ground state potential energy surface for the dissociation of formaldehyde (H2CO to H2 and CO) is calculated with the ab initio MCSCF method with an extended (4-31G) basis set. The location, barrier height, and force constants of the transition state are determined, and the normal coordinate analysis is carried out. The calculated barrier height is 4.5 eV. Based on the calculated quantities, the detailed mechanism of the photochemical dissociation is discussed.

Jaffe, R. L.↗
NASA NTRS1985

Reference pressure changes and available potential energy in isobaric coordinates

A formulation of the available potential energy (APE) equation in isobaric coordinates which alleviates the need for computing temporal derivatives of reference pressure and describes how work done relates to changes in the APE of a limited region is presented. The APE budget equation possesses terms analogous to those in Johnson's (1970) isentropic version. It is shown that APE changes result from either mechanical work inside the domain or an exchange of energy via boundary processes with the surrounding environment.

Robertson, F. R.↗
NASA NTRS1984

Estimates of the generation of available potential energy by infrared radiation

Data from the National Meteorological Center and net outgoing infrared radiation (IR) data measured by NOAA satellites for January 1977 are used to compute estimates of the spectral and spatial contributions to the net generation of available potential energy in the Northern Hemisphere due to infrared radiation. Although these estimates are necessarily crude, the results obtained indicate that IR causes destruction of both zonal and eddy available potential energy. The contributions from midlatitudes to the zonal and eddy generation are about -5.0 W/sq m and about -0.6 W/sq m, respectively. The eddy generation is due almost entirely to stationary wavenumbers one and two. Comparison with earlier studies and computation of Newtonian cooling coefficients are discussed.

Hansen, A. R.↗