Monte Carlo simulation of an ion-dipole mixture
- 1 January 1990
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 69 (1) , 199-208
- https://doi.org/10.1080/00268979000100141
Abstract
We demonstrate on a simple model of an ion-dipole mixture that the convergence of a Monte Carlo simulation at low ionic concentration may be quite slow. For a one molar concentration 105 trial moves per particle are needed for a 864 particle system to obtain a precise estimate of both the ion-dipole and ion-ion energies and the static pair correlation functions. Our results show that recently published Monte Carlo results (1989, Molec. Phys., 66, 299) on a similar system are far from being converged and question the conclusion drawn in this publication on the failure of the reference hypernetted chain equation.Keywords
This publication has 10 references indexed in Scilit:
- Electrical properties of polarizable ionic solutions. II. Computer simulation resultsThe Journal of Chemical Physics, 1989
- Electrical properties of polarizable ionic solutions. I. Theoretical aspectsThe Journal of Chemical Physics, 1989
- Monte Carlo and simple theoretical calculations for ion-dipole mixturesMolecular Physics, 1989
- On the molecular theory of aqueous electrolyte solutions. I. The solution of the RHNC approximation for models at finite concentrationThe Journal of Chemical Physics, 1988
- A comparison between computer simulation and theoretical results for ionic solutionsMolecular Physics, 1987
- Theoretical calculation of ionic solution propertiesThe Journal of Chemical Physics, 1986
- Modified hypernetted chain approximation for a two component charged hard sphere systemThe Journal of Chemical Physics, 1984
- 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
- Dielectric dispersion and dielectric friction in electrolyte solutions. I.The Journal of Chemical Physics, 1977
- The effective direct correlation function: An approach to the theory of liquid solutionsThe Journal of Chemical Physics, 1976