title: Extension of the transferable potentials for phase equilibria force field to dimethylmethyl phosphonate, sarin, and soman.
abstract: The transferable potentials for phase equilibria force field is extended to dimethylmethylphosphonate (DMMP), sarin, and soman by introducing a new interaction site representing the phosphorus atom. Parameters for the phosphorus atom are optimized to reproduce the liquid densities at 303 and 373 K and the normal boiling point of DMMP. Calculations for sarin and soman are performed in predictive mode, without further parameter optimization. Vapor-liquid coexistence curves, critical properties, vapor pressures and heats of vaporization are predicted over a wide range of temperatures with histogram reweighting Monte Carlo simulations in the grand canonical ensemble. Excellent agreement with experiment is achieved for all compounds, with unsigned errors of less than 1% for vapor pressures and normal boiling points and under 5% for heats of vaporization and liquid densities at ambient conditions.
authors.affiliation: Department of Chemical Engineering and Materials Science, Wayne State University, Detroit, Michigan 48202, USA.
authors.forename: Nandhini
authors.initials: N
authors.lastname: Sokkalingam
authors.forename: Ganesh
authors.initials: G
authors.lastname: Kamath
authors.forename: Maria
authors.initials: M
authors.lastname: Coscione
authors.forename: Jeffrey J
authors.initials: JJ
authors.lastname: Potoff