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A Simulation Study Of The Kinetics Of Passage Of Co2 And N2 Through The Liquid/Vapor Interface Of Water, T Somasundaram, Marc In Het Panhuis, R M. Lynden-Bell, C H. Patterson

Australian Institute for Innovative Materials - Papers

The rate of passage of molecules of carbon dioxide and nitrogen through the vapor–liquid interface of water at 300 K is studied by simulation. Previous work has established the form of the free energy profile which has a minimum when the solute molecule is on the surface and a barrier between this state and solution in the bulk liquid. In one set of simulations, trajectories were initiated in the gas phase. From these, the average lifetime of molecules in the surface is determined to be considerably longer than the inverse of the energy relaxation rate, so that the sticking coefficient …