Diffusivity maximum in a reentrant nematic phase.

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 Sci

authors

Stieger T,Mazza MG,Schoen M

doi

10.3390/ijms13067854

subject

Has Abstract

pub_date

2012-01-01 00:00:00

pages

7854-71

issue

6

issn

1422-0067

pii

ijms-13-07854

journal_volume

13

pub_type

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