Structure and Orientation of MDBA Self-Assembled Monolayers and Their Interaction with Calcite: A Molecular Dynamics Study
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- 作者：Alexander S. C么t茅 ; Colin L. Freeman ; Robert Darkins ; Dorothy M. Duffy
- 刊名：The Journal of Physical Chemistry C
- 出版年：2013
- 出版时间：April 11, 2013
- 年：2013
- 卷：117
- 期：14
- 页码：7148-7153
- 全文大小：644K
- 年卷期：v.117,no.14(April 11, 2013)
- ISSN：1932-7455
文摘
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.