- freely available
Diffusivity Maximum in a Reentrant Nematic Phase
AbstractWe 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.
Share & Cite This Article
Export to BibTeX | EndNote
MDPI and ACS Style
Stieger, T.; Mazza, M.G.; Schoen, M. Diffusivity Maximum in a Reentrant Nematic Phase. Int. J. Mol. Sci. 2012, 13, 7854-7871.View more citation formats
Stieger T, Mazza MG, Schoen M. Diffusivity Maximum in a Reentrant Nematic Phase. International Journal of Molecular Sciences. 2012; 13(6):7854-7871.Chicago/Turabian Style
Stieger, Tillmann; Mazza, Marco G.; Schoen, Martin. 2012. "Diffusivity Maximum in a Reentrant Nematic Phase." Int. J. Mol. Sci. 13, no. 6: 7854-7871.