Density functional theory and simulations of colloidal triangular prisms

作者：Marechal Matthieu^*; Dussi Simone; Dijkstra Marjolein

来源：Journal of Chemical Physics, 2017, 146(12): 124905.

DOI：10.1063/1.4978502

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 Carlo computer 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. Published by AIP Publishing.

• 出版日期2017-3-28