Computer simulation of dipolar fluids. Dependence of the dielectric constant on system size: A comparative study of Ewald sum and reaction field approaches
- 1 August 1986
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 85 (3) , 1502-1504
- https://doi.org/10.1063/1.451189
Abstract
We report Monte Carlo calculations on a Stockmayer fluid ( μ*=1, T*=1, ρ*=0.8) using both Ewald sum (EW) and reaction field (RF) approaches. We investigate the dependence of dielectric constant on system size. This dependence is less marked for EW than for RF. However, for a given number of particles the RF run time is substantially shorter. Both methods therefore offer some computational advantage. Overall, RF is to be preferred because of greater ease of programming.Keywords
This publication has 16 references indexed in Scilit:
- Consistent calculation of the static and frequency-dependent dielectric constant in computer simulationsMolecular Physics, 1984
- Dipole moment fluctuation formulas in computer simulations of polar systemsMolecular Physics, 1983
- Simulation of electrostatic systems in periodic boundary conditions. III. Further theory and applicationsProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1983
- On the theory and computer simulation of dipolar fluidsMolecular Physics, 1982
- Static dielectric properties of the Stockmayer fluid from computer simulationMolecular Physics, 1981
- Anisotropic Resistivity of H.C.P. Metals under Pressure: Zn, Cd, MgPhysica Status Solidi (b), 1980
- Simulation of electrostatic systems in periodic boundary conditions. I. Lattice sums and dielectric constantsProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1980
- The computer simulation of polar liquidsMolecular Physics, 1979
- Thermodynamic and dielectric properties of polar latticesMolecular Physics, 1976
- Monte Carlo studies of liquid waterMolecular Physics, 1974