期刊
MOLECULAR PHYSICS
卷 113, 期 9-10, 页码 1137-1144出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2014.996191
关键词
Tomas Boublick; liquid crystals; computer simulation; phase diagram; hard spherocylinder; perturbation theory; soft spherocylinder
资金
- Government of Spain [CTQ2012-32345, Consolider-Ingenio CSD2009-00038]
- Junta de Andalucia-FEDER [P12-FQM-4938]
The liquid crystal phase diagram of the soft repulsive Kihara fluid has been characterised by means of Monte Carlo simulations, for a selection of elongations of the rod-like particles (L*=2-7) and over a broad range of temperatures (T *=1-50). Three qualitatively different regimes of liquid crystalline behaviour are described that are related to the emergence of isotropic-nematic-smectic and isotropic-smectic-solid triple points above specific rod elongations. A mapping of the soft repulsive fluids on hardrepulsive fluids of effective elongation depending on L* and T * is evaluated. Such mapping provides a correct qualitative description of the role of temperature on the liquid crystal phases, and provides a fairly accurate prediction of equations of states and radial functions within the isotropic, nematic and smectic phases. Nevertheless, in comparison to the simulation results, the mapping underestimates the temperature of the isotropic-nematic-smectic triple point, while it overestimates that of the isotropic-smectic-solid one. These results should guide the use of reference hard-body systems to describe the behaviour of soft liquid crystalline materials.
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