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Flow alignment phenomena in liquid crystals studied by molecular dynamics simulation
Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry.
2009 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 131, no 14, -144904 p.Article in journal (Refereed) Published
Abstract [en]

The flow alignment of a nematic liquid crystal has been studied as a function of temperature, beginning at high temperature in the nematic phase and down to the nematic-smectic A phase transition. The alignment angle is obtained by estimating the twist viscosities by nonequilibrium molecular dynamics (NEMD) methods. These estimates are cross-checked by evaluating the corresponding equilibrium fluctuation relations. As a further comparison, shear flow simulations are carried out by application of the SLLOD equations of motion (so named because of their close relationship to the Doll's equation of motion, which can be derived from the Doll's tensor Hamiltonian), whereby the alignment angle is obtained directly. All these methods give consistent results for the alignment angle. At low temperatures near the nematic-smectic A transition the system becomes flow unstable. In this region the alignment angle has been calculated as a function of time.

Place, publisher, year, edition, pages
2009. Vol. 131, no 14, -144904 p.
Keyword [en]
SIMPLE DIPOLAR FLUID; NEMATIC-LIQUID; SHEAR-FLOW; ROTATIONAL VISCOSITY; THEORETICAL TREATMENT; COMPUTER-SIMULATION; ANISOTROPIC FLUIDS; PHASE-TRANSITION; 2ND-ORDER; TRANSPORT
Identifiers
URN: urn:nbn:se:su:diva-35587DOI: 10.1063/1.3238549ISI: 000270825600040OAI: oai:DiVA.org:su-35587DiVA: diva2:288961
Available from: 2010-01-22 Created: 2010-01-19 Last updated: 2017-12-12Bibliographically approved

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Sarman, StenLaaksonen, Aatto
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