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Dipole time correlation functions of the Stockmayer fluid in the microcanonical and canonical ensembles

journal contribution
posted on 01.10.1993, 00:00 authored by V Payne, Maria ForsythMaria Forsyth, J Kolafa, M Ratner, S de Leeuw
Computer simulations of Stockmayer fluids were performed to generate dipole time correlation functions (TCF) at three temperatures and three dipole moments in both the microcanonical and canonical ensembles. The effect of Nosé constant-temperature dynamics on time-dependent quantities is discussed, and empirical results are given to show that the choice of thermal inertia parameter influences the speed with which a system moves through its phase space. The time correlation functions from the simulations were analyzed in terms of current theories for dipolar systems. A functional form is proposed to cover both the longtime and short-time behavior of the time correlation functions of dipoles. The relationship between this functional form and the dielectric function of the Stockmayer system is also discussed.

History

Journal

Journal of physical chemistry B : condensed matter, materials, surfaces, interfaces and biophysical

Volume

97

Issue

40

Pagination

10478 - 10485

Publisher

American Chemical Society

Location

Washington, D.C.

ISSN

1520-6106

eISSN

1520-5207

Language

eng

Publication classification

C1.1 Refereed article in a scholarly journal

Copyright notice

1993, American Chemical Society