Mesophase formation in a system of top-shaped hard molecules: Density functional theory and Monte Carlo simulation
- Author(s)
- Daniel De Las Heras, Szabolcs Varga, Franz Vesely
- Abstract
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.
- Organisation(s)
- Computational and Soft Matter Physics
- External organisation(s)
- Universidade Nova de Lisboa, University of Pannonia
- Journal
- Journal of Chemical Physics
- Volume
- 134
- No. of pages
- 9
- ISSN
- 0021-9606
- DOI
- https://doi.org/10.1063/1.3596749
- Publication date
- 2011
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 1030 Physics, Astronomy
- Portal url
- https://ucrisportal.univie.ac.at/en/publications/30fc0af4-d2dd-4b4b-9c69-836eaae8b90a