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Inelastic Scattering Matrix Elements For The Collision B (2P1/2) + H2(J) → B (2P3/2) + H2(J'), Thomas A. Niday
Inelastic Scattering Matrix Elements For The Collision B (2P1/2) + H2(J) → B (2P3/2) + H2(J'), Thomas A. Niday
Theses and Dissertations
Initial efforts to characterize the scattering dynamics of B + H2 focus on computing scattering matrix elements for the fine structure transition B (2P1/2) --> B (2P3/2) in collisions with H2, allowing for rotational excitation. Using a new application of the time dependent Channel Packet Method (CPM), reactant and product wave packets are prepared in the asymptotic limit on the B (2P1/2) and B (2P3/2) surfaces. They are propagated using the split operator method together wit a unitary transformation between the …
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 …
Magnetic Resonance Imaging Analysis Of Molecular Mobility During Dissolution Of Poly(Vinyl Alcohol) In Water, Balaji Narasimhan, J. E.M. Snaar, R. W. Bowtell, S. Morgan, C. D. Melia, N. A. Peppas
Magnetic Resonance Imaging Analysis Of Molecular Mobility During Dissolution Of Poly(Vinyl Alcohol) In Water, Balaji Narasimhan, J. E.M. Snaar, R. W. Bowtell, S. Morgan, C. D. Melia, N. A. Peppas
Balaji Narasimhan
Magnetic resonance imaging is used to study changing microstructure and molecular motion during dissolution of poly(vinyl alcohol) (PVA) in water. One-dimensional water concentration profiles were measured as a function of distance from the polymer-solvent interface. Diffusion-weighted profiles were used to calculate the spatial variation of the self-diffusion coefficient of water. The results indicate that diffusion coefficient values decrease toward the glassy core of the polymer. Self-diffusion coefficient values within the dissolving polymer increase with increasing dissolution time, while those near the polymer-solvent interface remain fairly constant. The effect of PVA molecular weight on the dissolution mechanism was investigated, with MÌ„n …
A Theoretical Study Of The Electronic Coupling Element For Electron Transfer In Water, Newt E. Miller '99, Matthew C. Wander '97, Robert J. Cave
A Theoretical Study Of The Electronic Coupling Element For Electron Transfer In Water, Newt E. Miller '99, Matthew C. Wander '97, Robert J. Cave
All HMC Faculty Publications and Research
The electronic coupling element for electron transfer between a donor and acceptor in water is examined using simulations combining molecular dynamics and semiempirical quantum mechanics. In the first phase of the simulations a model donor and acceptor are solvated in water, using realistic potentials. Following equilbration, molecular dynamics simulations are performed with the donor, acceptor, and water at approximately 300 K, under periodic boundary conditions. In the second phase of the simulation, the electronic coupling element between the donor and acceptor is calculated for a number of time slices, in the presence of the intervening water molecules (those having a …
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 …