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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 99, 2001 - Issue 20
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Original Articles

Computer simulations of soft repulsive spherocylinders

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Pages 1719-1726 | Received 15 May 2001, Accepted 01 Jun 2001, Published online: 16 Nov 2009
 

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/∊= 0.5, 1.0, 1.5 in the NpT ensemble.

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