Khedr, A;
Striolo, A;
(2018)
DPD Parameters Estimation for Simultaneously Simulating Water-Oil Interfaces and Aqueous Non-Ionic Surfactants.
Journal of Chemical Theory and Computation
, 14
(12)
pp. 6460-6471.
10.1021/acs.jctc.8b00476.
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Abstract
The outcome of a coarse-grained simulation within the Dissipative Particle Dynamics framework strongly depends on the choice of the repulsive parameter between different species. Different methodologies have been used in the literature to determine these parameters towards reproducing selected experimental system properties. In this work, a systematic investigation on possible procedures for estimating the simulation parameters is conducted. We compare methods based on the Hildebrand and the Hansen solubility parameter theories, mapped into the Flory-Huggins model. We find that using the Hansen solubility parameters it is possible to achieve a high degree of coarse graining, with parameters that yield realistic values for the interfacial tension. The procedure was first applied to the water/benzene system, and then validated for water/n-octane, water/1,1-dichloroethane, water/methyl cyclohexane, and water/isobutyl acetate. In all these cases, the experimental interfacial tension could be reproduced by adjusting a single correction factor. In the case of the water-benzene system, the Dissipative Particle Dynamics parameters derived using our approach were able to simultaneously describe both the interfacial tension and micellar properties of aqueous non-ionic surfactants representative of the octyl polyethylene oxide C_8 H_17 O(C_2 H_4 O)_m H family. We show how the parameters can be used, within the Dissipative Particle Dynamics framework, to simulate the water/oil interface in presence of surfactants at varying concentrations. The results show, as expected, that as the surfactant concentration increases, the interfacial tension decreases and micelles form in bulk water.
| Type: | Article |
|---|---|
| Title: | DPD Parameters Estimation for Simultaneously Simulating Water-Oil Interfaces and Aqueous Non-Ionic Surfactants |
| Location: | United States |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1021/acs.jctc.8b00476 |
| Publisher version: | http://doi.org/10.1021/acs.jctc.8b00476 |
| Language: | English |
| Additional information: | This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10060729 |
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