Patrick Louden ACF Abstract FY12

"Molecular Dynamics Simulation of the Condensation Coefficient of Water"

The Midwest Undergraduate Computational Chemistry Consortium

Experiments have found the condensation coefficient for water condensing onto pure water to be between 0.1 and 1 with more recent experiments having found a value of 0.2±0.1. However, molecular dynamics simulations of water result in a condensation coefficient of 1. These deviations could result from assigning condensed phase parameters to the bulk, surface, and gas phase water molecules in the simulations. We varied the charges and the Lennard-Jones parameters for a gas phase water molecule in a condensation simulation using the SPC/E model. We have concluded that to obtain a simulation condensation coefficient of 0.2, unrealistic parameters must be assigned to the water molecules.