Hydrogen bonding in DPD: application to low molecular weight alcohol-water mixtures

In this work we propose a computational approach to mimic hydrogen bonding in a widely used coarse-grained simulation method known as dissipative particle dynamics (DPD). The conventional DPD potential is modified by adding a Morse potential term to represent hydrogen bonding attraction. Morse poten...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2016-04, Vol.18 (14), p.9554-956
Main Authors: Kacar, Gokhan, de With, Gijsbertus
Format: Article
Language:English
Subjects:
Alcohols
Asymmetry
Computer simulation
Hydrogen bonding
Low molecular weights
Morse potential
Parametrization
Self assembly
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Summary:In this work we propose a computational approach to mimic hydrogen bonding in a widely used coarse-grained simulation method known as dissipative particle dynamics (DPD). The conventional DPD potential is modified by adding a Morse potential term to represent hydrogen bonding attraction. Morse potential parameters are calculated by a mapping of energetic and structural properties to those of atomistic scale simulations. By the addition of hydrogen bonding to DPD and with the proposed parameterization, the volumetric mixing behavior of low molecular weight alcohols and water is studied and experimentally observed negative volume excess is successfully predicted, contrary to the conventional DPD implementation. Moreover, the density-dependent DPD parameterization employed provides the asymmetrical shapes of the excess volume curves. In addition, alcohol surface enrichment at the air interface and self-assembly in the bulk is studied. The surface concentrations of alcohols at the air interface compare favorably with the experimental observations at all bulk-phase alcohol fractions and, in consonance with experiment, some clustering is observed. In this work, our proposed procedure to mimic hydrogen bonding in DPD and its application to study the physical properties of low molecular weight alcohols is reported.
ISSN:1463-9076
1463-9084
DOI:10.1039/c6cp00729e