Structure and Orientation of MDBA Self-Assembled Monolayers and Their Interaction with Calcite: A Molecular Dynamics Study

Abstract

We investigate the structure of self-assembled monolayers produced by different mercaptodecylbenzoic acid isomers using molecular dynamics. We examine their interaction with water and calcium carbonate and analyze the headgroup orientations in each case. We compare our results to experimental findings and propose an explanation for their observed hydrophilicity as well as for the preferentially oriented growth of calcite on one of the isomers.

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Item Type:	Article
Authors/Creators:	Cote, A.S. Freeman, C.L. Darkins, R. Duffy, D.M.
Copyright, Publisher and Additional Information:	© 2013 American Chemical Society. This is an author produced version of a paper subsequently published in Journal of Physical Chemistry C. Uploaded in accordance with the publisher's self-archiving policy.
Dates:	Published: 11 April 2013
Institution:	The University of Sheffield
Academic Units:	The University of Sheffield > Faculty of Engineering (Sheffield) > Department of Materials Science and Engineering (Sheffield)
Depositing User:	Symplectic Sheffield
Date Deposited:	03 Jun 2015 16:41
Last Modified:	25 Mar 2018 20:03
Published Version:	https://dx.doi.org/10.1021/jp4006235
Status:	Published
Publisher:	American Chemical Society
Refereed:	Yes
Identification Number:	10.1021/jp4006235
Related URLs:	Author
Open Archives Initiative ID (OAI ID):	oai:eprints.whiterose.ac.uk:86687

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Structure and Orientation of MDBA Self-Assembled Monolayers and Their Interaction with Calcite: A Molecular Dynamics Study

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