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

D. M. Heyes, P. Turner, R. J. English, R. Williams, and A. C. Brańka
Phys. Rev. E 91, 042134 – Published 27 April 2015

Abstract

The second virial coefficient, B2 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 B2 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.

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  • Received 2 February 2015

DOI:https://doi.org/10.1103/PhysRevE.91.042134

©2015 American Physical Society

Authors & Affiliations

D. M. Heyes*

  • Department of Physics, Royal Holloway, University of London, Egham, Surrey TW20 OEX, United Kingdom

P. Turner, R. J. English, and R. Williams§

  • School of Engineering & the Built Environment, Edinburgh Napier University, Merchiston Campus, 10 Colinton Road, Edinburgh EH10 5DT, United Kingdom

A. C. Brańka

  • Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland

  • *david.heyes@rhul.ac.uk
  • p.turner@napier.ac.uk
  • r.english@napier.ac.uk
  • §r.williams@napier.ac.uk
  • branka@ifmpan.poznan.pl

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Vol. 91, Iss. 4 — April 2015

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