Nonequilibrium molecular dynamics of liquid crystals |
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| Authors: | S S Sarman P T Cummings D J Evans |
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| Affiliation: | (1) Department of Chemical Engineering, University of Virginia, 22903-2442 Charlottesville, Virginia, USA;(2) Present address: Department of Chemical Engineering, University of Tennessee, 37996-2200 Knoxville, Tennessee, USA;(3) Present address: Chemical Technology Division, Oak Ridge National Laboratory, 37831-6181 Oak Ridge, Tennessee, USA;(4) Research School of Chemistry, Australian National University, 0200 Canberra, ACT, Australia |
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| Abstract: | During the last 15 years, noneyuilibrium molecular dynamics (NEMD) has been successfully applied to study transport phenomena in fluids that are isotropic at equilibrium. A natural extension is therefore to study liquid crystals, which are anisotropic al equilibrium. The lower symmetry of these systems means that the linear transport coefficients are considerably more complicated than in an isotropic system. Part of the reason for this is that there are crosscouplings between tensors of different rank and parity. Such couplings arc symmetry-forbidden in isotropic phases. In this paper. we review some of fundamental theoretical results we have derived concerning the rheology of liquid crystals. report NEMD simulations of thermal conductivity and shear viscosity of liquid crystals, and present NEMD simulations of shear cessation phenomena. All of the NEMD results are presented for a model liquid crystal fluid which is a modification of the Gay-Borne fluid. The results obtained are in qualitative agreement with experimental measurements on liquid crystal systems.Paper presented at the Twelfth Symposium on Thermophysical Properties, June 19–24, 1994, Boulder, Colorado, U.S.A. |
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| Keywords: | liquid crystals nematic phase noneyuilibrium molecular dynamics planar Couette flows rheology |
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