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Main Title: Mean-field density functional theory of a nanoconfined classical, three-dimensional Heisenberg fluid. II. The interplay between molecular packing and orientational order
Author(s): Wandrei, Stefanie M.
Roth, Roland
Schoen, Martin
Type: Article
Language Code: en
Abstract: As in Paper I of this series of papers [S. M. Cattes et al., J. Chem. Phys. 144, 194704 (2016)], we study a Heisenberg fluid confined to a nanoscopic slit pore with smooth walls. The pore walls can either energetically discriminate specific orientations of the molecules next to them or are indifferent to molecular orientations. Unlike in Paper I, we employ a version of classical density functional theory that allows us to explicitly account for the stratification of the fluid (i.e., the formation of molecular layers) as a consequence of the symmetry-breaking presence of the pore walls. We treat this stratification within the White Bear version (Mark I) of fundamental measure theory. Thus, in this work, we focus on the interplay between local packing of the molecules and orientational features. In particular, we demonstrate why a critical end point can only exist if the pore walls are not energetically discriminating specific molecular orientations. We analyze in detail the positional and orientational order of the confined fluid and show that reorienting molecules across the pore space can be a two-dimensional process. Last but not least, we propose an algorithm based upon a series expansion of Bessel functions of the first kind with which we can solve certain types of integrals in a very efficient manner.
Issue Date: 3-Aug-2018
Date Available: 7-Feb-2020
DDC Class: 530 Physik
540 Chemie und zugeordnete Wissenschaften
Subject(s): Bessel functions
density functional theory
molecular orientation
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)
Publisher Place: Melville, NY
Volume: 149
Issue: 5
Article Number: 054704
Publisher DOI: 10.1063/1.5040934
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. 149, 054704 (2018) and may be found at
Appears in Collections:FG Theoretische Chemie » Publications

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