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

被引：3
|
作者：
Cote, Alexander S. [1 ]
Freeman, Colin L. [2 ]
Darkins, Robert [1 ]
Duffy, Dorothy M. [1 ]
机构：
[1] UCL, Dept Phys & Astron, London WC1E 6BT, England
[2] Univ Sheffield, Dept Mat Sci & Engn, Sheffield S1 3JD, S Yorkshire, England
来源：
JOURNAL OF PHYSICAL CHEMISTRY C | 2013年 / 117卷 / 14期
基金：
英国工程与自然科学研究理事会;
关键词：
ORGANIC MONOLAYERS; CRYSTALLIZATION; NUCLEATION; THERMODYNAMICS; ALKANETHIOLS; INTERFACES; SIMULATION; CRYSTALS; SURFACES; AU(111);
D O I：
10.1021/jp4006235
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
引用
收藏
页码：7148 / 7153
页数：6
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