Document Detail


Fast off-lattice Monte Carlo simulations of soft-core spherocylinders: Isotropic-nematic transition and comparisons with virial expansion.
MedLine Citation:
PMID:  23039610     Owner:  NLM     Status:  In-Data-Review    
Abstract/OtherAbstract:
We proposed a novel anisotropic soft-core potential for spherocylinders that takes into account the degree of overlap between two spherocylinders, thus superior to other soft-core spherocylinder models depending only on the minimum distance between two line segments representing spherocylinders, for example, that used by Vink and Schilling [Phys. Rev. E 71, 051716 (2005)]. Using Monte Carlo simulations in an isothermal-isobaric ensemble with replica exchange at different pressures and multiple histogram re-weighting technique, we studied the isotropic-nematic transition of both models, which recover the standard model of hard spherocylinders for liquid crystals as the repulsion strength ε → ∞, and compared simulation results with virial expansion predictions. We found that isotropic-nematic transition still occurs at high enough densities even for small ε, and that virial expansion predictions become more accurate with increasing aspect ratio of spherocylinders and should be exact in the limit of infinitely large aspect ratio.
Authors:
Jing Zong; Xinghua Zhang; Qiang Wang
Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  137     ISSN:  1089-7690     ISO Abbreviation:  J Chem Phys     Publication Date:  2012 Oct 
Date Detail:
Created Date:  2012-10-08     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  134904     Citation Subset:  IM    
Affiliation:
Department of Chemical and Biological Engineering, Colorado State University, Fort Collins, Colorado 80523-1370, USA.
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