On the calculation of dielectric properties from computer simulations

D. Levesque and J.J. Weis

Physica A: Statistical Mechanics and its Applications, 1984, vol. 125, issue 1, 270-274

Abstract: We report a reaction field calculation for Stockmayer particles at reduced density ϱ∗ = 0.8, reduced temperature T∗ = 1.35 and reduced dipole moment μ∗ = 1.64 using a relatively large cutoff distance for the dipolar interaction. The dipole-dipole correlation function is compared with corresponding simulations using truly periodic boundary conditions. The mean square fluctuation of the total dipole moment are shown to exhibit a long period oscillation, precluding a determination of the dielectric constant with an accuracy better than 15%, in a Monte-Carlo calculation of the order of 5 × 106 configurations.

Date: 1984
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:125:y:1984:i:1:p:270-274

DOI: 10.1016/0378-4371(84)90015-3

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