Structure and interfacial tension of a hard-rod fluid in planar confinement.

File Description SizeFormat 
acs.langmuir.7b02254.pdfAccepted version6.06 MBAdobe PDFView/Open
acs.langmuir.7b02254.pdfPublished version4.36 MBAdobe PDFView/Open
Title: Structure and interfacial tension of a hard-rod fluid in planar confinement.
Authors: Brumby, PE
Wensink, HH
Haslam, AJ
Jackson, G
Item Type: Journal Article
Abstract: The structural properties and interfacial tension of a fluid of hard-spherocylinder rod-like particles in contact with hard structureless flat walls are studied by means of Monte Carlo simulation. The calculated surface tension between the rod fluid and the substrate is characterized by a non-monotonic trend as a function of bulk concentration (density) over the range of isotropic bulk concentrations. As suggested by earlier theoretical studies, a surface-ordering scenario can be confirmed from our simulations: the local orientational order close to the wall changes from uniaxial to biaxial nematic when the bulk concentration reaches about 85% of the value at the onset of the isotropic-nematic phase transition. The surface ordering coincides with a wetting transition whereby the hard wall is wetted by a nematic film. Accurate values of the fluid-solid surface tension, the adsorption, and the average particle-wall contact distance are reported (over a broad range of densities into the dense nematic region for the first time), which may serve as a useful benchmark for future theoretical and experimental studies on confined rod fluids. The simulation data are supplemented with predictions from a second-virial density functional theory, which are in good qualitative agreement with the simulation results.
Issue Date: 8-Sep-2017
Date of Acceptance: 8-Sep-2017
URI: http://hdl.handle.net/10044/1/50800
DOI: https://dx.doi.org/10.1021/acs.langmuir.7b02254
ISSN: 0743-7463
Publisher: American Chemical Society
Start Page: 11754
End Page: 11770
Journal / Book Title: Langmuir
Volume: 33
Issue: 42
Copyright Statement: This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
Sponsor/Funder: Engineering & Physical Science Research Council (EPSRC)
Qatar Petroleum
Engineering & Physical Science Research Council (EPSRC)
Qatar Shell Research and Technology Center QSTP LLC
Qatar National Research Fund
Funder's Grant Number: EP/E016340/1
N/A
EP/J014958/1
490000724
Subaward no. M1601174
Keywords: MD Multidisciplinary
Chemical Physics
Publication Status: Published online
Open Access location: http://pubs.acs.org/doi/abs/10.1021/acs.langmuir.7b02254
Appears in Collections:Faculty of Engineering
Chemical Engineering



Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

Creative Commons