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Transport Coefficients of Xylene Isomers

Rousseau, Bernard; Petravic, Janka

Description

We have investigated the effects of pressure and temperature on viscosity and self-diffusion coefficients of the o- (OX), m- (MX), and p-xylene (PX) isomers in the temperature and pressure range of 298-348 K and 0.1-100 MPa, respectively. The transport coefficients have been computed using equilibrium molecular dynamics and the Green-Kubo formalism. The xylene isomers are described as multisite rigid molecules interacting with the OPLS force field. Computed densities and viscosities are in good...[Show more]

CollectionsANU Research Publications
Date published: 2002
Type: Journal article
URI: http://hdl.handle.net/1885/91699
Source: Journal of Physical Chemistry B
DOI: 10.1021/jp025605r

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