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Implementation of non-uniform FFT based Ewald summation in dissipative particle dynamics method
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK). Jilin University.
Stockholm University, Faculty of Science, Department of Materials and Environmental Chemistry (MMK).
2013 (English)In: Journal of Computational Physics, ISSN 0021-9991, E-ISSN 1090-2716, Vol. 235, 666-682 p.Article in journal (Refereed) Published
Abstract [en]

The ENUF method, i.e., Ewald summation based on the non-uniform FFT technique (NFFT), is implemented in dissipative particle dynamics (DPD) simulation scheme to fast and accurately calculate the electrostatic interactions at mesoscopic level. In a simple model electrolyte system, the suitable ENUF–DPD parameters, including the convergence parameter α, the NFFT approximation parameter p, and the cut-offs for real and reciprocal space contributions, are carefully determined. With these optimized parameters, the ENUF–DPD method shows excellent efficiency and scales as O(NlogN)O(NlogN). The ENUF–DPD method is further validated by investigating the effects of charge fraction of polyelectrolyte, ionic strength and counterion valency of added salts on polyelectrolyte conformations. The simulations in this paper, together with a separately published work of dendrimer–membrane complexes, show that the ENUF–DPD method is very robust and can be used to study charged complex systems at mesoscopic level.

Place, publisher, year, edition, pages
2013. Vol. 235, 666-682 p.
Keyword [en]
Ewald summation method, Dissipative particle dynamics, Fast Fourier transform technique, Polyelectrolyte conformation, Dendrimer–membrane complexes
National Category
Physical Chemistry
Research subject
Physical Chemistry
Identifiers
URN: urn:nbn:se:su:diva-92703DOI: 10.1016/j.jcp.2012.09.023ISI: 000314153900035OAI: oai:DiVA.org:su-92703DiVA: diva2:641048
Available from: 2013-08-15 Created: 2013-08-15 Last updated: 2017-12-06Bibliographically approved
In thesis
1. Electrostatic Interactions in Coarse-Grained Simulations: Implementations and Applications
Open this publication in new window or tab >>Electrostatic Interactions in Coarse-Grained Simulations: Implementations and Applications
2013 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Electrostatic interactions between charged species play a prominent role in determining structures and states of physical system, leading to important technological and biological applications. In coarse-grained simulations, accurate description of electrostatic interactions is crucial in addressing physical phenomena at larger spatial and longer temporal scales.

In this thesis, we implement ENUF method, an abbreviation for Ewald summation based on non-uniform fast Fourier transform technique, into dissipative particle dynamics (DPD) scheme. With determined suitable parameters, the computational complexity of ENUF-DPD method is approximately described as O(N logN). The ENUF-DPD method is further validated by investigating dependence of polyelectrolyte conformations on charge fraction of polyelectrolyte and counterion valency of added salts, and studying of specific binding structures of dendrimers on amphiphilic membranes.

In coarse-grained simulations, electrostatic interactions are either explicitly calculated with suitable methods, or implicitly included in effective potentials. The effect of treatment fashion of electrostatic interactions on phase behavior of [BMIM][PF6] ionic liquid (IL) is systematically investigated. Our systematic analyses show that electrostatic interactions should be incorporated explicitly in development of effective potentials, as well as in coarse-grained simulations to improve reliability of simulation results.

Detailed image of microscopic structures and orientations of [BMIM][PF6] at graphene and vacuum interfaces are investigated by using atomistic simulations. Imidazolium rings and alkyl side chains of [BMIM] lie preferentially flat on graphene surface. At IL-vacuum interface, ionic groups pack closely together to form polar domains, leaving alkyl side chains populated at interface and imparting hydrophobic character. With the increase of IL filmthickness, orientations of [BMIM] change gradually from dominant flat distributions along graphene surface to orientations where imidazolium rings are either parallel or perpendicular to IL-vacuum interface with tilted angles. The interfacial spatial ionic structural heterogeneity formed by ionic groups also contributes to heterogeneous dynamics in interfacial regions.

Place, publisher, year, edition, pages
Stockholm: Department of Materials and Environmental Chemistry (MMK), Stockholm University, 2013. 82 p.
Keyword
dissipative particle dynamics, electrostatic interaction, ionic liquid, coarse-grained model
National Category
Physical Chemistry
Research subject
Physical Chemistry
Identifiers
urn:nbn:se:su:diva-92707 (URN)978-91-7447-727-6 (ISBN)
Public defence
2013-09-27, Magnélisalen, Kemiska övningslaboratoriet, Svante Arrhenius väg 16 B, Stockholm, 09:30 (English)
Opponent
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Available from: 2013-09-05 Created: 2013-08-15 Last updated: 2013-08-15Bibliographically approved

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