Boundary condition effects in the simulation study of equilibrium properties of magnetic dipolar fluids

Wang, Z., Holm, C. and Muller, H. W. (2003) Boundary condition effects in the simulation study of equilibrium properties of magnetic dipolar fluids. The Journal of Chemical Physics, 119 (1). pp. 379-387. ISSN 0021-9606 doi: 10.1063/1.1577324

Abstract/Summary

In this paper we investigate the equilibrium properties of magnetic dipolar (ferro-) fluids and discuss finite-size effects originating from the use of different boundary conditions in computer simulations. Both periodic boundary conditions and a finite spherical box are studied. We demonstrate that periodic boundary conditions and subsequent use of Ewald sum to account for the long-range dipolar interactions lead to a much faster convergence (in terms of the number of investigated dipolar particles) of the magnetization curve and the initial susceptibility to their thermodynamic limits. Another unwanted effect of the simulations in a finite spherical box geometry is a considerable sensitivity to the container size. We further investigate the influence of the surface term in the Ewald sum-that is, due to the surrounding continuum with magnetic permeability mu(BC)-on the convergence properties of our observables and on the final results. The two different ways of evaluating the initial susceptibility, i.e., (1) by the magnetization response of the system to an applied field and (2) by the zero-field fluctuation of the mean-square dipole moment of the system, are compared in terms of speed and accuracy.