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Computing dissipative particle dynamics interactions to render molecular structure and temperature-dependent properties of simple liquids
•DPD hydrogen bond parameters from a statistical mechanics approach.•Structural, thermodynamic and transport properties correlate well with experiments.•Properties obtained at different temperatures.•A generalized parameterization procedure applicable to similar systems. Simulating structural and th...
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Published in: | Journal of molecular liquids 2022-12, Vol.367, p.120539, Article 120539 |
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Main Authors: | , , , |
Format: | Article |
Language: | English |
Citations: | Items that this one cites |
Online Access: | Get full text |
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Summary: | •DPD hydrogen bond parameters from a statistical mechanics approach.•Structural, thermodynamic and transport properties correlate well with experiments.•Properties obtained at different temperatures.•A generalized parameterization procedure applicable to similar systems.
Simulating structural and thermodynamical properties of liquids has always been a challenge. Typical examples of liquids that demonstrate particular structure and properties are water and the low molecular weight alcohols, for which hydrogen bond interactions lead to their distinctive properties, such as cage-like structures and temperature-dependent properties. Modeling these materials at the coarse-grained level is even a bigger challenge due to the loss of atomistic-level interactions. Nevertheless, one is interested in mimicking these typical properties at the coarse-grained level due to the relevance of these systems in complex environments, for which fully atomistic simulations still remain a challenge. In this paper, we introduce a mesoscopic level parameterization of DPD interactions to study the particular structural and thermodynamic properties of liquid water, methanol, ethanol and 1-propanol. The conservative repulsive DPD interactions are explicitly computed by a bottom-up parameterization, in which experimental thermodynamics data are used. A previously developed statistical mechanics approach is used to compute the hydrogen bond strength. The transport properties, such as viscosity, and thermodynamical properties, such as isothermal compressibility, are found to agree reasonably well with experimental data. Moreover, the structure as characterized by the radial distribution function and angular distributions of three neighboring molecules are in line with the atomistic simulations performed in this work. Furthermore, the temperature-dependency of the repulsive DPD interactions is modeled by incorporating the experimental isothermal compressibilities at different temperatures. The effect of the temperature on the hydrogen bond strengths is considered as well and the structural properties are predicted via the DPD simulations. In general, our work can be viewed as an attempt to model systems by the DPD simulations, where hydrogen bonds play a crucial role. The computed parameterization of DPD interactions is believed to pave the way towards extending the current applicability of DPD method to more complex systems. |
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ISSN: | 0167-7322 1873-3166 |
DOI: | 10.1016/j.molliq.2022.120539 |