Static Dielectric Constant of the Polarizable Stockmayer Fluid. Comparison of the Lattice Summation and Reaction Field Methods

Abstract

The static dielectric constant of the polarizable Stockmayer fluid is computed through Molecular Dynamics simulations where long range electrostatic interactions are computed either by reaction field or by lattice summation method (Ladd expansion). The effects on the simulated dielectric constant of the truncation of the Ladd expansion and of the cutoff distance in reaction field geometry have been explored for different values of the polarizability.

Key Words:

• Molecular Dynamics simulation
• polarizable Stockmayer fluid
• dielectric constant
• lattice summation
• reaction field method