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Main Title: | Mean-field density functional theory of ananoconfined classical, three-dimensional Heisenberg fluid. I. The role of molecularanchoring |
Author(s): | Cattes, Stefanie M. Gubbins, Keith E. Schoen, Martin |
Type: | Article |
URI: | https://depositonce.tu-berlin.de/handle/11303/10713 http://dx.doi.org/10.14279/depositonce-9610 |
License: | http://rightsstatements.org/vocab/InC/1.0/ |
Abstract: | In this work, we employ classical density functional theory (DFT) to investigate for the first time equilibrium properties of a Heisenberg fluid confined to nanoscopic slit pores of variable width. Within DFT pair correlations are treated at modified mean-field level. We consider three types of walls: hard ones, where the fluid-wall potential becomes infinite upon molecular contact but vanishes otherwise, and hard walls with superimposed short-range attraction with and without explicit orientation dependence. To model the distance dependence of the attractions, we employ a Yukawa potential. The orientation dependence is realized through anchoring of molecules at the substrates, i.e., an energetic discrimination of specific molecular orientations. If the walls are hard or attractive without specific anchoring, the results are “quasi-bulk”-like in that they can be linked to a confinement-induced reduction of the bulk mean field. In these cases, the precise nature of the walls is completely irrelevant at coexistence. Only for specific anchoring nontrivial features arise, because then the fluid-wall interaction potential affects the orientation distribution function in a nontrivial way and thus appears explicitly in the Euler-Lagrange equations to be solved for minima of the grand potential of coexisting phases. |
Subject(s): | molecular anchoring three-dimensional Heisenberg fluid molecular orientation short-range order fluids Heisenberg model density functional theory |
Issue Date: | 17-May-2016 |
Date Available: | 7-Feb-2020 |
Language Code: | en |
DDC Class: | 530 Physik 540 Chemie und zugeordnete Wissenschaften |
Sponsor/Funder: | DFG, 65143814, GRK 1524: Self-Assembled Soft-Matter Nanostructures at Interfaces |
Journal Title: | The Journal of Chemical Physics |
Publisher: | American Institute of Physics (AIP) |
Volume: | 144 |
Issue: | 19 |
Article Number: | 194704 |
Publisher DOI: | 10.1063/1.4949330 |
EISSN: | 1089-7690 |
ISSN: | 0021-9606 |
Notes: | This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in J. Chem. Phys. 144, 194704 (2016) and may be found at https://doi.org/10.1063/1.4949330. |
TU Affiliation(s): | Fak. 2 Mathematik und Naturwissenschaften » Inst. Chemie » FG Theoretische Chemie |
Appears in Collections: | Technische Universität Berlin » Publications |
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