Abstract
This article describes the recent simulation studies of the UK Complex Fluids Consortium on the Cray T3D and T3E in Edinburgh. The common theme of our recent work has been thermotropic liquid crystal phases.These materials occur sandwiched between conventional liquid and solid phases. As their name implies, they can exhibit both liquid-like and solid-like properties in the bulk.
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References
J.G. Gay and B.J. Berne, Modification of the overlap potential to mimic a linear site-site potential, J. Chem. Phys., 74:3316 (1981).
E. de Miguel, L.F. Rull, M.K. Chalam and K.E. Gubbins, Liquid-crystal phase-diagram of the Gay-Berne fluid, Molec. Phys., 74:405, (1991).
M.R. Wilson, M.P. Allen, M.A. Warren, A. Sauron and W. Smith, Replicated data and domain decomposition molecular dynamics techniques for simulation of anisotropic potentials, J. Comput. Chem., 18:478 (1997).
GBMEGA: A domain decomposition molecular dynamics program written for the HPCI consortium “Simulation and Statistical Mechanics of Complex Fluids”. Authors: M.A, Warren, M.P. Allen, W. Smith, M.R. Wilson, A. Sauron.
M.P. Allen D. Frenkel, Calculation of liquid-crystal Frank constants by computer-simulation, Phys. Rev. A., 37:1813 (1988).
M.P. Allen and D. Frenkel, Correction, Phys. Rev. A., 42:3641 (1990).
M.P. Allen, M.A. Warren, M.R. Wilson, A. Sau]ron and W. Smith, Molecular-dynamics calculation of elastic-constants in Gay-Berne nematic liquid-crystals, J. Chem. Phys., 105:2850 (1996).
M.P. Allen and M.A. Warren, Simulation of structure and dynamics near the isotropic-nematic transition, Phys. Rev. Lett., 78:1291–1294 (1997).
M.P. Allen, M.A. Warren and M.R. Wilson, Molecular dynamics simulation of the twist grain boundary phase, Phys. Rev. E, (to appear May 1998).
M.P. Neal, A.J. Parker, and CM. Care, A molecular dynamics study of a steric multipole model of liquid crystal molecular geometry, Molec Phys, 91:603 (1997).
J.W. Goodby, I. Nishiyama, A.J. Slaney, C.J. Booth and K.J. Toyne, Chirality in liquid-crystals — the remarkable phenylpropiolates, Liq. Cryst., 14:37, (1993).
R. Berardi, S. Orlandi and C. Zannoni, Antiphase structures in polar smectic liquid-crystals and their molecular-origin, Chem. Phys. Lett., 261:357 (1996).
G. Barbero and G. Durand, Order electricity and the nematic, smectic-A, smectic-C phase-transitions, Molec. Cryst. Liq. Cryst., 179:57 (1990).
A. Poniewierski and T.J. Sluckin, Nematic, smectic-A, and smectic-C ordering in a system of parallel cylinders with quadrupolar interaction, Molec. Phys., 73:1, 199 (1991).
M.P. Neal, A.J. Parker, Chem. Phys. Letts., in preparation.
G.R. Luckhurst, private communication.
D.J. Cleaver, CM. Care, M.P. Allen, and M.P. Neal, Extension and generalization of the Gay-Berne potential, Phys Rev E, 53:559 (1996).
R.A. Bemrose, C.M. Care, D.J. Cleaver and M.P. Neal, A molecular dynamics study of a bi-disperse liquid crystal mixture using a generalized Gay-Berne potential, Molec Phys, 90:625 (1997).
GBMOL: A replicated data molecular dynamics program to simulate combinations of Gay-Berne and Lennard-Jones sites. Author: M.R. Wilson, University of Durham, (1996).
M.R. Wilson, Molecular dynamics simulations of flexible liquid crystal molecules using a Gay-Berne/Lennard-Jones model, J. Chem. Phys., 107:8654 (1997).
A.V. Lyulin, I. Neelov, M.P. Allen, M.S. Al-Barwani, M.R. Wilson, and N.K. Allsopp, Molecular dynamics simulation of main chain liquid crystalline polymers, Macromolecules, submitted.
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© 1999 Springer Science+Business Media New York
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Wilson, M.R., Allen, M.P., Neal, M.P., Care, C.M., Cleaver, D.J. (1999). Computer Simulation of Liquid Crystals on the T3D/T3E. In: Allan, R.J., Guest, M.F., Simpson, A.D., Henty, D.S., Nicole, D.A. (eds) High-Performance Computing. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-4873-7_21
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DOI: https://doi.org/10.1007/978-1-4615-4873-7_21
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