Fully explicit dissipative particle dynamics simulation of electroosmotic flow in nanochannels
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- 作者：Abouzar Moshfegh ; Ahmad Jabbarzadeh
- 关键词：Nanochannel flow ; DPD ; Charge cloud ; Electroosmotic pump ; Zeta potential
- 刊名：Microfluidics and Nanofluidics
- 出版年：2016
- 出版时间：April 2016
- 年：2016
- 卷：20
- 期：4
- 全文大小：4,248 KB
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Ahmad Jabbarzadeh (1)
1. School of Aerospace, Mechanical and Mechatronic Engineering, The University of Sydney, Sydney, NSW, 2006, Australia - 刊物类别：Engineering
- 刊物主题：Engineering Fluid Dynamics
Medical Microbiology
Polymer Sciences
Nanotechnology
Mechanics, Fluids and Thermodynamics
Engineering Thermodynamics and Transport Phenomena - 出版者：Springer Berlin / Heidelberg
- ISSN：1613-4990
文摘
A fully explicit mesoscale simulation of electroosmotic flow (EOF) in nanochannels is presented by an extended dissipative particle dynamics (DPD) method. To avoid formation of ionic pairs through interacting soft-core charges, a Slater-type smearing distribution borrowed from quantum mechanics is utilized to surround each soft DPD ion with a charge cloud. To account for reduced periodicity normal to the walls direction, a corrected version of 3D Ewald sum is implemented in which a dipole moment term is deducted from energy and force terms of non-frozen charges. Simulation box is then elongated normal to walls to dampen spurious interslab interactions by adding vacuum gaps between periodic images. These measures together with the established unit conversions guarantee perfect match to molecular dynamics results. The transition of EOF velocity profile from parabolic (equivalent to overlap of electric double layers) to plug-like shapes is studied across the changing electric field between 0.06 and 0.41 [V/nm], and varying salt concentration from 0.26 to 2.0 [M]. It is found that 1.25 [V] increase in the driving voltage can potentially enhance the electroosmotic flow rate by 8–11 times in the range of ionic concentrations studied. The range of surface zeta potential calculated as \( 27 < \zeta < 52 \) [mV] in the linear response regime, as identified to occur for 0.24 ≤ E [V/nm], agrees reasonably with numerical and experimental studies.