Theoretical and simulation study of confined oblate hard ellipsoid liquid crystals

What is it about?

In this study, confinement effects on a system of oblate hard ellipsoid (OHE) particles interacting with planar substrates through the hard wall potential (HWP) were studied using computer simulations and density functional theory. Because the HGO model is an approximate model for studying liquid crystals with hard ellipsoidal molecules, we have used the real model by choosing the exact closest contact distance OHEs. In addition,we usethe exact shortest distance betweenthe OHE andthe HWs. The extended restricted orientation model (EROM) proposed by Moradi and co-workers [J. Phys.: Condensed Matter. 17, 5625 (2005)] is used. The transition parameters were obtained using density functional theory and NPT simulation for the particle elongation k = a/b = 0.45. The theoretical results were compared with the simulations. In addition, the density profiles and order parameters of k = 0.345, and 0.2 were calculated using the NVT and NPT Monte Carlo simulations. The results of OHEs with k = 0.345 and k = 0.2 were compared with the hard Gaussian overlap results. The transition parameters of OHGO were lower than those of OHE liquids. The HGO results of k = 0.345 qualitatively agree with the results of Teixeira et al. In addition, the theoretical results of k = 0.2 were in good agreement with the NPT results, qualitatively

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Why is it important?

NPT, NVT and extended restricted orientation model