Mesophase formation in a system of top-shaped hard molecules: Density functional theory and Monte Carlo simulation

Details Mesophase formation in a system of top-shaped hard molecules: Density functional theory and Monte Carlo simulation Mesophase formation in a system of top-shaped hard molecules: Density functional theory and Monte Carlo simulation

2011-06-10

arxiv.org/abs/1106.2034v1

Journal of Chemical Physics, 134, 214902 (2011)

Physics

Condensed Matter

Soft Condensed Matter

30 pages, 9 figures, 2 tables

Scientific paper

10.1063/1.3596749

We present the phase diagram of a system of mesogenic top-shaped molecules based on the Parsons- Lee density functional theory and Monte Carlo simulation. The molecules are modeled as a hard spherocylinder with a hard sphere embedded in its center. The stability of five different phases is studied, namely, isotropic, nematic, smectic A, smectic C, and columnar phases. The positionally ordered phases are investigated only for the case of parallel alignment. It is found that the central spherical unit destabilizes the nematic with respect to the isotropic phase, while increasing the length of the cylinder has the opposite effect. Also, the central hard sphere has a strong destabilizing effect on the smectic A phase, due the inefficient packing of the molecules into layers. For large hard sphere units the smectic A phase is completely replaced by a smectic C structure. The columnar phase is first stabilized with increasing diameter of the central unit, but for very large hard sphere units it becomes less stable again. The density functional results are in good agreement with the simulations.

Affiliated with

Also associated with

No associations

Rating

Mesophase formation in a system of top-shaped hard molecules: Density functional theory and Monte Carlo simulation does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Mesophase formation in a system of top-shaped hard molecules: Density functional theory and Monte Carlo simulation, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Mesophase formation in a system of top-shaped hard molecules: Density functional theory and Monte Carlo simulation will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-320294