Computer simulation of confined prolate hard spherocylinder liquids between hard walls

ABSTRACT

In present work, using canonical Monte Carlo simulation method, the packing fraction profiles and order parameters of prolate hard spherocylinder (HSC) fluid between hard walls are calculated. The hard particles and hard particle–wall interactions are considered. The confinement effects on transition packing fraction of HSCs with aspect ratios and 5 are calculated. In slit pore, while the bulk packing fraction increases, an orientationally ordered phase can form. We conclude that the required packing fraction for forming liquid crystal phases will decrease in confinement. Also while the molecular anisotropy increases, the isotropic–nematic transition packing fraction will decrease in confinement. We could not find the exact or simulation results for comparison with packing fraction profiles of confined HSCs. The results in the case of confined are compared with the simulation results of confined hard Gaussian overlap fluid of elongation . The results are corresponded, qualitatively. Also the confinement isotropic–nematic transition packing fractions are compared with the simulation and fundamental mixed measure theory (FMMT) results of bulk prolate HSCs.

Graphical Abstract

KEYWORDS:

• Packing fraction
• order parameters
• hard spherocylinder fluid
• confined fluid
• Monte Carlo simulation

Acknowledgements

The authors would like to thank the Yasouj University Research Council for financial support for this work [grant number Gryu-89131110].

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was supported by the Yasouj University Research Council under grant [Gryu-89131110].