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Computer simulations of soft repulsive spherocylinders 

Authors: DAVID J. EARL a;  JAROSLAV ILNYTSKYI a; MARK R. WILSON a
Affiliation:   a Department of Chemistry, University of Durham, Durham, UK
DOI: 10.1080/00268970110069551
Publication Frequency: 24 issues per year
Published in: journal Molecular Physics, Volume 99, Issue 20 October 2001 , pages 1719 - 1726
Formats available: PDF (English)
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Abstract

Computer simulations of systems of soft repulsive spherocylinders (SRS) of aspect ratio (L/D) equal to 4 have been carried out using the parallel molecular dynamics program GBMOLDD. At sufficiently high densities the system forms stable nematic and smectic-A liquid crystalline phases. Results are presented for a series of seven isochores in the NVE ensemble, and for isobars at T* = kT/ε= 0.5, 1.0, 1.5 in the NpT ensemble.
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