Please use this identifier to cite or link to this item:
https://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 |
Scientific areas: | Ciências exactas e naturais::Química Natural sciences::Chemical sciences |
URI: | https://hdl.handle.net/10216/97360 |
Document Type: | Artigo em Revista Científica Internacional |
Rights: | restrictedAccess |
Appears in Collections: | FCUP - Artigo em Revista Científica Internacional |
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File | Description | Size | Format | |
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48730.pdf Restricted Access | 471.97 kB | Adobe PDF | Request a copy from the Author(s) |
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