POLARIZABLE DIPOLAR 2-CENTER LENNARD-JONES FLUIDS - COMPUTER-SIMULATIONS AND EQUATION OF STATE

Electrostatic contributions from permanent and induced dipoles have a considerable effect on the thermodynamic behavior of polar fluids. We derive a renormalized equation of state (1R-EOS) for the Helmholtz fre e energy of a polarizable dipolar two-center Lennard-Jones fluid, wher e for the first time polarizable dipolar interactions are combined wit h a nonspherical molecular shape. This hybrid EOS is constructed as a sum of the Helmholtz energy F-2CLJ for a two-center Lennard-Jones (2CL J) fluid and a renormalized electrostatic contribution F-el. Wertheim' s renormalization procedure for inductive interactions was applied to a recently developed equation of state for dipolar 2CLJ fluids. We dem onstrate that this renormalization applies to a simulation based equat ion of state and we determine the influence of the polarizability on t he Helmholtz energy of a polarizable dipolar 2CLJ fluid as a function of its molecular elongation, Predictions from this renormalized equati on of state for thermodynamic properties of the homogeneous phase show good agreement with molecular dynamics simulation data. (C) 1996 Amer ican Institute of Physics.