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Title: DPD Parameters Estimation for Simultaneously Simulating Water–Oil Interfaces and Aqueous Nonionic Surfactants

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 toward 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 nonionic surfactants representative of the octyl poly(ethylene oxide) C8H17O(C2H4O)mH family. We show how the parameters can be used, within the dissipative particle dynamics framework, to simulate the water/oilmore » interface in the 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.« less

Authors:
 [1]; ORCiD logo [1]
  1. Chemical Engineering Department, University College London, London, United Kingdom
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC); Univ. of California, Oakland, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1543628
DOE Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Theory and Computation
Additional Journal Information:
Journal Volume: 14; Journal Issue: 12; Journal ID: ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
Chemistry; Physics

Citation Formats

Khedr, Abeer, and Striolo, Alberto. DPD Parameters Estimation for Simultaneously Simulating Water–Oil Interfaces and Aqueous Nonionic Surfactants. United States: N. p., 2018. Web. doi:10.1021/acs.jctc.8b00476.
Khedr, Abeer, & Striolo, Alberto. DPD Parameters Estimation for Simultaneously Simulating Water–Oil Interfaces and Aqueous Nonionic Surfactants. United States. doi:10.1021/acs.jctc.8b00476.
Khedr, Abeer, and Striolo, Alberto. Tue . "DPD Parameters Estimation for Simultaneously Simulating Water–Oil Interfaces and Aqueous Nonionic Surfactants". United States. doi:10.1021/acs.jctc.8b00476.
@article{osti_1543628,
title = {DPD Parameters Estimation for Simultaneously Simulating Water–Oil Interfaces and Aqueous Nonionic Surfactants},
author = {Khedr, Abeer and Striolo, Alberto},
abstractNote = {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 toward 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 nonionic surfactants representative of the octyl poly(ethylene oxide) C8H17O(C2H4O)mH family. We show how the parameters can be used, within the dissipative particle dynamics framework, to simulate the water/oil interface in the 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.},
doi = {10.1021/acs.jctc.8b00476},
journal = {Journal of Chemical Theory and Computation},
issn = {1549-9618},
number = 12,
volume = 14,
place = {United States},
year = {2018},
month = {10}
}