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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
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
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
TU Affiliation(s): Fak. 2 Mathematik und Naturwissenschaften » Inst. Chemie » FG Theoretische Chemie
Appears in Collections:Technische Universität Berlin » Publications

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