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Monte Carlo simulation of an ion-dipole mixture

 

作者: J.M. Caillol,   D. Levesque,   J.J. Weis,  

 

期刊: Molecular Physics  (Taylor Available online 1990)
卷期: Volume 69, issue 1  

页码: 199-208

 

ISSN:0026-8976

 

年代: 1990

 

DOI:10.1080/00268979000100141

 

出版商: Taylor & Francis Group

 

数据来源: Taylor

 

摘要:

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 105trial 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.

 

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