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An efficient dissipative particle dynamics-based algorithm for simulating electrolyte solutions

Medina, Stefan and Zhou, Jiajia and Wang, Zhen-Gang and Schmid, Friederike (2015) An efficient dissipative particle dynamics-based algorithm for simulating electrolyte solutions. Journal of Chemical Physics, 142 (2). Art. No. 024103. ISSN 0021-9606. doi:10.1063/1.4905102. https://resolver.caltech.edu/CaltechAUTHORS:20150219-082241993

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Abstract

We propose an efficient simulation algorithm based on the dissipative particle dynamics (DPD) method for studying electrohydrodynamic phenomena in electrolyte fluids. The fluid flow is mimicked with DPD particles while the evolution of the concentration of the ionic species is described using Brownian pseudo particles. The method is designed especially for systems with high salt concentrations, as explicit treatment of the salt ions becomes computationally expensive. For illustration, we apply the method to electro-osmotic flow over patterned, superhydrophobic surfaces. The results are in good agreement with recent theoretical predictions.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.4905102DOIArticle
http://scitation.aip.org/content/aip/journal/jcp/142/2/10.1063/1.4905102PublisherArticle
http://arxiv.org/abs/1412.5008arXivArticle
ORCID:
AuthorORCID
Wang, Zhen-Gang0000-0002-3361-6114
Additional Information:© 2015 AIP Publishing LLC. Received 29 September 2014. Accepted 16 December 2014. Published online 09 January 2015. The authors thank Olga Vinogradova and Aleksey Belyaev for providing the theoretical data and Burkhard Dünweg for fruitful discussions. This work was funded by the Volkswagen Stiftung. Simulations with explicit ions were performed using the open source program package ESPResSo. Simulations were carried out at the NIC Computing Center Jülich and on the Computer Cluster Mogon at Mainz University.
Funders:
Funding AgencyGrant Number
Volkswagen StiftungUNSPECIFIED
Issue or Number:2
DOI:10.1063/1.4905102
Record Number:CaltechAUTHORS:20150219-082241993
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20150219-082241993
Official Citation:An efficient dissipative particle dynamics-based algorithm for simulating electrolyte solutions Stefan Medina, Jiajia Zhou, Zhen-Gang Wang and Friederike Schmid J. Chem. Phys. 142, 024103 (2015); http://dx.doi.org/10.1063/1.4905102
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:54986
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:19 Feb 2015 16:39
Last Modified:10 Nov 2021 20:40

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