COMPUTER-SIMULATION OF POLAR LIQUIDS

Truncation of the interaction between dipoles in the computer simulation of polar fluids is responsible for an upward drift in the total energy of the system. Methods of avoiding this are discussed. A series of simulations has been made for 108 dipoles interacting through the Stockmayer potential with µ* = 1.0, p* = 0.8. A variety of summation methods has been used; all lead to closely similar thermodynamic properties and diffusion coefficients but the autocorrelation function of the dipole moment of a spherical region varies considerably according to the summation method used. © 1979 Taylor & Francis Group, LLC.