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Structure of the interface between water and self-assembled monolayers of neutral, anionic and cationic alkane thiols

Title
Structure of the interface between water and self-assembled monolayers of neutral, anionic and cationic alkane thiols
Type
Article in International Scientific Journal
Year
2010
Authors
Borys Szefczyk
(Author)
Other
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Ricardo Franco
(Author)
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Jose A N F Gomes
(Author)
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Natalia N D S Cordeiro
(Author)
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Journal
Vol. 946
Pages: 83-87
ISSN: 0166-1280
Publisher: Elsevier B.V.
Scientific classification
FOS: Natural sciences > Chemical sciences
Other information
Authenticus ID: P-003-7CY
Abstract (EN): Molecular dynamics simulations of self-assembled monolayers (SAMs) of alkanethiol derivatives interfaced with water reveal the structure of the interface and show how it influences the properties of water. Three SAMs of different character (neutral, anionic and cationic) are compared: 6-hexanethiol, 11-mercaptoundecanoic acid and 11-amino-1-undecanethiol. The simulation captures phenomena such as the hydrophobic gap, local increase of the density of water near the interface and ordering of water into layers.
Language: English
Type (Professor's evaluation): Scientific
No. of pages: 5
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