Molecular dynamics study of mixed alkanethiols covering a gold surface at three different arrangements

• Type: Article in International Scientific Journal
• Date: 2014

Authors

Vasumathi, V (Author) Other; Cordeiro, MNDS (Author) FCUP

Journal

Title: Chemical Physics Letters

Vol. 600

Pages: 79-86

ISSN: 0009-2614

Publisher: Elsevier

Indexing

ISI Web of Knowledge - 13 Citations

Scopus - 13 Citations

Scientific classification

FOS: Natural sciences > Chemical sciences

Other information

Authenticus ID: P-009-B2F

DOI: 10.1016/j.cplett.2014.03.064

Abstract (EN): Molecular dynamics simulations are used to study the structural properties of mixed self-assembled monolayers (SAMs) of 11-carbon alkanethiolate chains, comprising methyl-terminated and carboxylic acid-terminated tail groups, coating a planar gold surface and interfaced with water. Three different arrangements of the SAM-coated surfaces are compared, namely: random, ordered and Janus particles-type shells. Our simulation study reveals the different structural morphology of the SAM surfaces and shows how it influences their overall hydrophilicity, the hydrogen-bonding structure and the water molecules orientation.

Language: English

Type (Professor's evaluation): Scientific