Title: Hydration of methanol in water. A DFT-based molecular dynamics study
Authors: Van Erp, Titus ×
Meijer, EJ #
Issue Date: Jan-2001
Publisher: Elsevier science bv
Series Title: Chemical Physics Letters vol:333 issue:3-4 pages:290-296
Abstract: We studied the hydration of a single methanol molecule in aqueous solution by first-principle DFT-based molecular dynamics simulation. The calculations show that the local structural and short-time dynamical properties of the water molecules remain almost unchanged by the presence of the methanol, confirming the observation from recent experimental structural data for dilute solutions. We also see, in accordance with this experimental work, a distinct shell of water molecules that consists of about 15 molecules. We found no evidence for a strong tangential ordering of the water molecules in the first hydration shell. (C) 2001 Elsevier Science B.V. All rights reserved.
ISSN: 0009-2614
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Centre for Surface Chemistry and Catalysis
× corresponding author
# (joint) last author

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