Optimized molecular force field for sulfur hexafluoride simulations.
An optimized molecular force field for sulfur hexafluoride (SF6) simulations is presented in this work. The new force field for SF6 contains two parts: a Lennard-Jones potential that deals with F-F intermolecular interactions and the second term dealing with the intramolecular forces. In this second part the flexibility of the molecule is explicitly considered by 6 harmonic stretch terms, modeling the S-F chemical bonds, and 12 harmonic bending terms, modeling the F-S-F angular deformations. The parameters of the new force field have been obtained by a multivariable optimization procedure, whose main feature is the simultaneous fitting of all force field parameters, using as reference data several equilibrium properties (vapor pressure, saturated liquid density, and surface tension) and shear viscosity. The new force field clearly improves the description of the phase envelope and the rest of the properties as compared to previous simulations for a rigid model for the same molecule [A. Olivet et al., J. Chem. Phys. 123, 194508 (2005)]. Results for the optimized force field concerning the vapor-liquid coexistence curve, several thermodynamics states at the homogeneous gas and liquid region, and transport coefficients of SF6 are in good agreement with available experimental data.
Olivet
Aurelio
A
Institut de Ciència de Materials de Barcelona, Consejo Superior de Investigaciones Científicas (ICMAB-CSIC), Campus de la UAB, 08193 Bellaterra, Spain.
Vega
Lourdes F
LF