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Computer simulations of soft repulsive spherocylinders

Earl, D.J.; Ilnytskyi, J.; Wilson, M.R.


D.J. Earl

J. Ilnytskyi


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/epsilon = 0,5; 1.0; 1.5 in the NpT ensemble.


Earl, D., Ilnytskyi, J., & Wilson, M. (2001). Computer simulations of soft repulsive spherocylinders. Molecular Physics, 99(20), 1719-1726

Journal Article Type Article
Publication Date 2001-10
Journal Molecular Physics
Print ISSN 0026-8976
Publisher Taylor and Francis Group
Peer Reviewed Peer Reviewed
Volume 99
Issue 20
Pages 1719-1726
Publisher URL <Go to ISI>://000171032300002