Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 117, Issue 14, Pages 7148-7153Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp4006235
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Funding
- Engineering and Physical Sciences Research Council [EP/I001514/1]
- EPSRC under the Molecular Modelling and Materials Science Industrial Doctorate Centre
- Pacific Northwestern National Laboratory
- EPSRC [EP/I001514/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/I001514/1, 1064640] Funding Source: researchfish
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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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