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Second virial coefficient of rod-shaped molecules and molecular dynamics simulations of the isotropic phase

Heyes, D. M.; Turner, P.; English, R. J.; Williams, R.; Bra?ka, A. C.


D. M. Heyes

P. Turner

R. J. English

R. Williams

A. C. Bra?ka


The second virial coefficient, B 2 is computed of linear rigid rods composed of m equally spaced sites interacting with sites on other rods via the hard-sphere or Weeks-Chandler-Andersen (WCA) pair potentials. The dependence of B 2 on a wide range of separation distance between the sites L and m for both types of potential is computed. Molecular dynamics simulations were carried out of the thermodynamic, static, and percolation properties of the WCA rigid rods in the isotropic phase as a function of rod number density ρ . Simple scaling relationships are discovered between thermodynamic and other static properties as a function of ρ and m , which extend well into the semidilute density range. The percolation threshold distance (PTD) between the centers of mass of the rods complies well with a mean-field random orientation approximation from low density well into the semidilute regime. The corresponding site-site PTD proved more problematic to represent by simple functions, but at high rod density, scales better with the number of sites density rather than the rod number density.

Journal Article Type Article
Online Publication Date Apr 27, 2015
Publication Date 2015-04
Deposit Date May 4, 2015
Print ISSN 1539-3755
Electronic ISSN 1550-2376
Publisher American Physical Society
Peer Reviewed Peer Reviewed
Volume 91
Issue 4
Pages 042134-042144
Keywords second virial coefficient, B 2; linear rigid rods; Weeks-Chandler-Andersen (WCA); Molecular dynamics; percolation threshold distance (PTD);
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