Theory and computer simulation of bent-core molecules

Abstract

Fluids of hard bent-core molecules have been studied using theory and computer simulation. The molecules are composed of two hard spherocylinders, with length-to-breadth ratio L/D, joined by their ends at an angle 180°-γ. For L/D=2 and γ=0,10,20°, the simulations show isotropic, nematic, smectic, and solid phases. For L/D =2 and γ=30°, only isotropic, nematic, and solid phases are in evidence, which suggests that there is a nematic-smectic-solid triple point at an angle in the range 20°