skip to main content

Title: A new dipolar potential for numerical simulations of polar fluids on the 4D hypersphere

We present a new method for Monte Carlo or Molecular Dynamics numerical simulations of three-dimensional polar fluids. The simulation cell is defined to be the surface of the northern hemisphere of a four-dimensional (hyper)sphere. The point dipoles are constrained to remain tangent to the sphere and their interactions are derived from the basic laws of electrostatics in this geometry. The dipole-dipole potential has two singularities which correspond to the following boundary conditions: when a dipole leaves the northern hemisphere at some point of the equator, it reappears at the antipodal point bearing the same dipole moment. We derive all the formal expressions needed to obtain the thermodynamic and structural properties of a polar liquid at thermal equilibrium in actual numerical simulation. We notably establish the expression of the static dielectric constant of the fluid as well as the behavior of the pair correlation at large distances. We report and discuss the results of extensive numerical Monte Carlo simulations for two reference states of a fluid of dipolar hard spheres and compare these results with previous methods with a special emphasis on finite size effects.
Authors:
 [1] ;  [2]
  1. University of Paris-Sud, CNRS, LPT, UMR 8627, Orsay F-91405 (France)
  2. University of Paris-Sud, CNRS, LPTMS, UMR 8626, Orsay F-91405 (France)
Publication Date:
OSTI Identifier:
22308221
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 12; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BOUNDARY CONDITIONS; COMPUTERIZED SIMULATION; DIPOLE MOMENTS; DIPOLES; INTERACTIONS; LIQUIDS; MOLECULAR DYNAMICS METHOD; MONTE CARLO METHOD; NORTHERN HEMISPHERE