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Updated: Jun 24, 2026

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
Published on: December 4, 2017
Toward three-dimensional quantum state-resolved collision dynamics at the gas-liquid interface: theoretical
Bradford G Perkins1, David J Nesbitt
1JILA, University of Colorado and National Institute of Standards and Technology, and Department of Chemistry and Biochemistry, University of Colorado, Boulder, Colorado 80309-0440, USA.
Abstract:
Quantum state-resolved energy transfer dynamics at the gas-liquid interface are explored through a comparison of classical molecular dynamics (MD) simulations and previously reported experimental studies (Perkins, B. G.; et al. J. Phys. Chem. A 2008, 112, 9234). Theoretically, large scale MD trajectory calculations have been performed for collisions of CO(2) with a model fluorinated self-assembled monolayer surface (F-SAMs), based on an explicit atom-atom interaction potential obtained from earlier theoretical studies (Martinez-Nunez, E.; et al. J. Phys. Chem. C 2007, 111, 354). Initial conditions for the simulations match those in the experimental studies where high-energy jet-cooled CO(2) molecules (E(inc) = 10.6(8) kcal/mol,
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