Please use this identifier to cite or link to this item: http://hdl.handle.net/10216/97360
Author(s): Borys Szefczyk
Ricardo Franco
Jose A N F Gomes
Natalia N D S Cordeiro
Title: Structure of the interface between water and self-assembled monolayers of neutral, anionic and cationic alkane thiols
Issue Date: 2010
Abstract: 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.
Subject: Química
Chemical sciences
URI: http://hdl.handle.net/10216/97360
Document Type: Artigo em Revista Científica Internacional
Rights: restrictedAccess
Appears in Collections:FCUP - Artigo em Revista Científica Internacional

Files in This Item:
File Description SizeFormat 
48730.pdf471.97 kBAdobe PDF    Request a copy


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.