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Properties of the Lennard-Jones dimeric fluid in two dimensions: an integral equation study.

ABSTRACT: The thermodynamic and structural properties of the planar soft-sites dumbbell fluid are examined by Monte Carlo simulations and integral equation theory. The dimers are built of two Lennard-Jones segments. Site-site integral equation theory in two dimensions is used to calculate the site-site radial distribution functions for a range of elongations and densities and the results are compared with Monte Carlo simulations. The critical parameters for selected types of dimers were also estimated. We analyze the influence of the bond length on critical point as well as tested correctness of site-site integral equation theory with different closures. The integral equations can be used to predict the phase diagram of dimers whose molecular parameters are known.

SUBMITTER: Urbic T

PROVIDER: S-EPMC3977749 | biostudies-other | 2014 Mar

REPOSITORIES: biostudies-other

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