Ordering of hard particles between hard walls

CHRZANOWSKA, A., TEIXEIRA, P. I. C., EHRENTRAUT, H. and CLEAVER, D. J. (2001). Ordering of hard particles between hard walls. Journal of Physics - Condensed Matter, 13 (21), 4715-4726.

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Link to published version:: https://doi.org/10.1088/0953-8984/13/21/306


The structure of a fluid of hard Gaussian overlap particles of elongation kappa = 5, confined between two hard walls, has been calculated from density-functional theory and Monte Carlo simulations. By using the exact expression for the-excluded Volume kernel (Velasco E and Mederos L 1998 J. Chem. Phys. 109 2361) and solving the appropriate Euler-Lagrange equation entirely numerically, we have been able to extend our theoretical predictions into the nematic phase, which had up till now remained relatively unexplored due to the high computational cost. Simulation reveals a rich adsorption behaviour with increasing bulk density, which is described semi-quantitatively by the theory without any adjustable parameters.

Item Type: Article
Research Institute, Centre or Group - Does NOT include content added after October 2018: Materials and Engineering Research Institute > Modelling Research Centre > Materials Modelling group
Identification Number: https://doi.org/10.1088/0953-8984/13/21/306
Page Range: 4715-4726
Depositing User: Hilary Ridgway
Date Deposited: 12 Apr 2010 09:09
Last Modified: 18 Mar 2021 09:30
URI: https://shura.shu.ac.uk/id/eprint/1515

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