Abstract:
:We report molecular dynamics simulations of confined liquid crystals using the Gay-Berne-Kihara model. Upon isobaric cooling, the standard sequence of isotropic-nematic-smectic A phase transitions is found. Upon further cooling a reentrant nematic phase occurs. We investigate the temperature dependence of the self-diffusion coefficient of the fluid in the nematic, smectic and reentrant nematic phases. We find a maximum in diffusivity upon isobaric cooling. Diffusion increases dramatically in the reentrant phase due to the high orientational molecular order. As the temperature is lowered, the diffusion coefficient follows an Arrhenius behavior. The activation energy of the reentrant phase is found in reasonable agreement with the reported experimental data. We discuss how repulsive interactions may be the underlying mechanism that could explain the occurrence of reentrant nematic behavior for polar and non-polar molecules.
journal_name
Int J Mol Scijournal_title
International journal of molecular sciencesauthors
Stieger T,Mazza MG,Schoen Mdoi
10.3390/ijms13067854subject
Has Abstractpub_date
2012-01-01 00:00:00pages
7854-71issue
6issn
1422-0067pii
ijms-13-07854journal_volume
13pub_type
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