Density functional theory and simulations of colloidal triangular prisms

Nanopolyhedra form a versatile toolbox to investigate the effect of particle shape on self-assembly. Here we consider rod-like triangular prisms to gauge the effect of the cross section of the rods on liquid crystal phase behavior. We also take this opportunity to implement and test a previously pro...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 146; no. 12; p. 124905
Main Authors Marechal, Matthieu, Dussi, Simone, Dijkstra, Marjolein
Format Journal Article
LanguageEnglish
Published United States 28.03.2017
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Summary:Nanopolyhedra form a versatile toolbox to investigate the effect of particle shape on self-assembly. Here we consider rod-like triangular prisms to gauge the effect of the cross section of the rods on liquid crystal phase behavior. We also take this opportunity to implement and test a previously proposed version of fundamental measure density functional theory (0D-FMT). Additionally, we perform Monte Carlocomputer simulations and we employ a simpler Onsager theory with a Parsons-Lee correction. Surprisingly and disappointingly, 0D-FMT does not perform better than the Tarazona and Rosenfeld's version of fundamental measure theory (TR-FMT). Both versions of FMT perform somewhat better than the Parsons-Lee theory. In addition, we find that the stability regime of the smectic phase is larger for triangular prisms than for spherocylinders and square prisms.
ISSN:1089-7690
DOI:10.1063/1.4978502