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Molecular Simulation Volume 14, 1995 - Issue 4-5: Large Scale Molecular Simulation
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Original Articles

Atomic-Detail Simulation Studies of Smectic Liquid Crystals

Matthew A. Glaser Department of Physics, University of Colorado, Boulder, CO, 80309; FOM Institute for Atomic and Molecular Physics, Kruislaan 407, 1098 SJ, Amsterdam, The Netherlands
,
Rainer Malzbender Department of Physics, University of Colorado, Boulder, CO, 80309
,
Noel A. Clark Department of Physics, University of Colorado, Boulder, CO, 80309
&
David M. Walba Department of Chemistry and Biochemistry, University of Colorado, Boulder, CO, 80309
Pages 343-360 | Received 01 Sep 1993, Accepted 01 Jan 1995, Published online: 23 Sep 2006
 
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Abstract

We report on large-scale simulation studies of realistic (atomic-detail) models for smectic liquid crystals. Preliminary results obtained for the smectic A phase of TBBA are described in detail. Although significant obstacles must be overcome before atomic-detail simulations can yield reliable quantitative predictions of liquid crystalline properties, our results demonstrate that such simulations can provide valuable insight into the molecular basis of liquid crystalline behavior.

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Related Research Data

Atomistic Simulation and Modeling of Smectic Liquid Crystals
Source: Springer Netherlands
Packing and Molecular Conformation, and Their Relationship with LC Phase Behaviour
Source: Springer Berlin Heidelberg

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