Global ETD Search
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Showing 1 to 3 of 3 for “"classical-trajectory simulations"”.
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The Dynamics of Gas-Surface Energy Transfer in Collisions of Rare Gases with Organic Thin Films
… beam scattering experiments combined with classical trajectory simulations. In particular, energy exchange and thermal accommodation in the initial collision, the first step in most chemical reactions, can be probed with these experimental and computational tools. There are many questions …
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Theoretical and experimental studies of energy transfer dynamics in collisions of atomic and molecular species with model organic surfaces
… (SAM) surfaces. Complementary molecular-dynamics simulations were employed to gain an atomistic view of the collisions and elucidate mechanistic details not observable with our current experimental apparatus. We developed a systematic approach for obtaining highly accurate analytic intermolecular …
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Theoretical studies of the dynamics of gas-phase and gas/surface atom+alkane reactions and of the structure and dynamics of water confined between hydrophobic surfaces
… interaction, we have performed computational simulations that probe the dynamics of chemical systems that exemplify each of these domains. To study gas-phase chemical dynamics, we reparametrized semiempirical Hamiltonians so that they can accurately describe the potential energy surfaces for …