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Hydrophobic–Hydrophilic Interactions of Water with Alkanethiolate Chains from First‐Principles Calculations
Author(s) -
Silvestrelli Pier Luigi,
Ancilotto Francesco,
Toigo Flavio,
Sbraccia Carlo,
Ikeda Takashi,
Boero Mauro
Publication year - 2005
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200400543
Subject(s) - zigzag , monolayer , hydrogen bond , chemical physics , adsorption , chemistry , molecular dynamics , ab initio , confined water , computational chemistry , molecule , materials science , nanotechnology , organic chemistry , geometry , mathematics
The interaction of water with alkanethiolate chains is studied from first principles. A detailed analysis is performed by optimizing the structure of small water clusters, one‐dimensional water chains, and ordered and disordered thin water layers adsorbed on hydroxyl(OH)‐ and methyl(CH 3 )‐terminated alkanethiol monolayers. The hydrophilic/hydrophobic character of these two different substrates is investigated by means of an energetic analysis combined with hydrogen‐bond counting. On the hydrophilic OH‐terminated alkanethiol surface, zigzag, one‐dimensional water chains and disordered thin water layers are the energetically favored structures. The ab initio results can be used to determine the optimal value of the empirical parameters characterizing a suitable force field to be used in classic molecular dynamics simulations.