Computer simulation of highly polar liquids: The hard sphere plus point dipole potential

The Ewald-Kornfeld summation and the reaction field method have been applied to the Monte Carlo simulation of the hard-sphere-plus-point-dipole potential at the reduced density of ρ* = 0·8 and reduced dipole moment, μ* = (2·75)1/2. The correlation functions g s(r), h Δ(r) and h D(r) have been computed for comparison with the results of the LHNC and QHNC theories. The dielectric constant of the simulated fluid is found to be reduced by the effects of truncating the two parts of the Ewald-Kornfeld summation, and this problem becomes more acute as the number of particles in the periodic cell is increased. The dielectric constant has also been found by computing the average polarization in the direction of an applied field. Extrapolation to zero field gives the tentative result that ε = 90 ± 10.