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

Payne, Vilia Ann, Forsyth, Maria, Kolafa, Jiri, Ratner, Mark A. and de Leeuw, Simon W. 1993, Dipole time correlation functions of the Stockmayer fluid in the microcanonical and canonical ensembles, Journal of physical chemistry B : condensed matter, materials, surfaces, interfaces and biophysical, vol. 97, no. 40, pp. 10478-10485.

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Title Dipole time correlation functions of the Stockmayer fluid in the microcanonical and canonical ensembles
Author(s) Payne, Vilia Ann
Forsyth, Maria
Kolafa, Jiri
Ratner, Mark A.
de Leeuw, Simon W.
Journal name Journal of physical chemistry B : condensed matter, materials, surfaces, interfaces and biophysical
Volume number 97
Issue number 40
Start page 10478
End page 10485
Publisher American Chemical Society
Place of publication Washington, D.C.
Publication date 1993-10
ISSN 1520-6106
1520-5207
Summary 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.
Language eng
Field of Research 039999 Chemical Sciences not elsewhere classified
Socio Economic Objective 970103 Expanding Knowledge in the Chemical Sciences
HERDC Research category C1.1 Refereed article in a scholarly journal
Copyright notice ©1993, American Chemical Society
Persistent URL http://hdl.handle.net/10536/DRO/DU:30030229

Document type: Journal Article
Collection: Institute for Technology Research and Innovation
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