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Determination Of A Methane Intermolecular Potential Model For Use In Molecular Simulations From Ab Initio Calculations, Richard L. Rowley, Tapani A. Pakkanen
Determination Of A Methane Intermolecular Potential Model For Use In Molecular Simulations From Ab Initio Calculations, Richard L. Rowley, Tapani A. Pakkanen
Faculty Publications
The possibility of obtaining an accurate site-site potential model suitable for use in molecular dynamics (MD) simulations of methane from ab initio calculations has been explored. Counterpoise-corrected (CPC), supermolecule, ab initio energies at the MP2/6-311 + G(2df,2pd) level were computed for eleven relative orientations of two methane molecules as a function of C-C separation distance. C-C, C-H, and H-H interaction parameters in a pairwise-additive, site-site potential model for rigid methane molecules were regressed from the ab initio energies, and the resultant model accurately reproduced the ab initio energies. The model suggests that C-H attractions are dominant in weakly binding the …
Integrated Computational Chemistry System For Catalysts Design, Salai Cheettu Ammal, S. Takami, M. Kubo, A. Miyamoto
Integrated Computational Chemistry System For Catalysts Design, Salai Cheettu Ammal, S. Takami, M. Kubo, A. Miyamoto
Faculty Publications
The understanding of valuable catalytic and adsorptive properties of heterogeneous catalysts at atomic and electronic levels is essential for the design of novel catalysts. Computer simulation studies can significantly contribute to provide a rational interpretation of the observed experimental results and suggest modification of new catalysts. Our recent work on the application of integrated computer simulation methods to investigate the structure and catalytic properties of solid surfaces including zeolites, transition metals and their oxides have been reviewed in this paper. We have emphasized the effectivity and applicability of integrated computer simulation system to solve the problems in a variety of …