Computer simulation of confined prolate hard spherocylinder liquids between hard walls

What is it about?

In present work, using canonical Monte Carlo simulation method, the packing fraction profiles and order parameters of prolate hard spherocylinder fluid between hard walls are calculated. The hard particles and hard particle- wall interactions are considered. The confinement effects on transition packing fraction of hard spherocylinders with aspect ratios and 5 are calculated. In slit pore, while the bulk packing fraction increases, an orientationaly 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 hard spherocylinders. 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 FMMT results of bulk prolate hard spherocylinders.

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Why is it important?

The conclusions are summarized as follows: (1) The effect of two hard walls on the oscillatory packing fraction profiles of small prolate hard spherocylinders decreases I- N packing fraction as compared with bulk one. (2) Confinement of prolate HSCs between hard walls causes planar arrangement of molecules. (3) In nematic cases, the periods of packing fraction oscillations are smaller than those of the isotropic cases. Also, magnitude of picks is larger than the isotropic cases. (4) In contrast to the bulk system for and , the I- N transition occurred in confined system. Finally, the I- N transition occurs in larger packing fraction for smaller confined prolate hard spherocylinders.