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Structure and stability of isotropic states of hard platelet fluids
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Cheung, David L., Anton, Lucian, Allen, M. P., Masters, Andrew J., Phillips, J. (Jonathan) and Schmidt, M. (Matthias) (2008) Structure and stability of isotropic states of hard platelet fluids. Physical Review E, Vol.78 (No.4). 041201. doi:10.1103/PhysRevE.78.041201 ISSN 1539-3755.
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Official URL: http://dx.doi.org/10.1103/PhysRevE.78.041201
Abstract
We study the thermodynamics and the pair structure of hard, infinitely thin, circular platelets in the isotropic phase. Monte Carlo simulation results indicate a rich spatial structure of the spherical expansion components of the direct correlation function, including nonmonotonical variation of some of the components with density. Integral equation theory is shown to reproduce the main features observed in simulations. The hypernetted chain closure, as well as its extended versions that include the bridge function up to second and third order in density, perform better than both the Percus-Yevick closure and Verlet bridge function approximation. Using a recent fundamental measure density functional theory, an analytic expression for the direct correlation function is obtained as the sum of the Mayer bond and a term proportional to the density and the intersection length of two platelets. This is shown to give a reasonable estimate of the structure found in simulations, but to fail to capture the nonmonotonic variation with density. We also carry out a density functional stability analysis of the isotropic phase with respect to nematic ordering and show that the limiting density is consistent with that where the Kerr coefficient vanishes. As a reference system, we compare to simulation results for hard oblate spheroids with small, but nonzero elongations, demonstrating that the case of vanishingly thin platelets is approached smoothly.
| Item Type: | Journal Article | ||||
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| Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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| Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Physics |
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| Library of Congress Subject Headings (LCSH): | Density functionals, Integral equations, Phase rule and equilibrium, Monte Carlo method | ||||
| Journal or Publication Title: | Physical Review E | ||||
| Publisher: | American Physical Society | ||||
| ISSN: | 1539-3755 | ||||
| Official Date: | October 2008 | ||||
| Dates: |
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| Volume: | Vol.78 | ||||
| Number: | No.4 | ||||
| Number of Pages: | 13 | ||||
| Page Range: | 041201 | ||||
| DOI: | 10.1103/PhysRevE.78.041201 | ||||
| Status: | Peer Reviewed | ||||
| Publication Status: | Published | ||||
| Access rights to Published version: | Restricted or Subscription Access | ||||
| Funder: | Engineering and Physical Sciences Research Council (EPSRC), University of Warwick. Centre for Scientific Computing, University of Manchester. Manchester Computing | ||||
| Grant number: | GR/S77240 (EPSRC), GR/S77103 (EPSRC) |
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