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
Subjects:
Atomic & Nuclear Physics;
Chemical Physics;
Group Theory;
Mathematical Physics;
Physical Chemistry;
Quantum Mechanics;
Theoretical Physics;
Thermodynamics & Kinetic Theory;
Formats available:
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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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