Carbon monoxide while being hazardous is involved in a range of industrial applications. In these applications, the separation of carbon monoxide by various methods from other gases is significant; therefore it can be advantageous to predict via molecular simulation how carbon monoxide will interact with these other gases and the separation media. Here we extend the transferable potentials for phase equilibria (TraPPE) force field to carbon monoxide by parameterization to unary and binary vapor–liquid coexistence data.

Development of the transferable potentials for phase equilibria force field for carbon monoxide

251st National Meeting (2016)

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