Modulation of Electroosmotic Flow Using Polyelectrolyte Brushes: A Molecular Dynamics Study

2011 ◽  
Vol 21 (3) ◽  
pp. 145-152 ◽  
Author(s):  
Zhao Zhang ◽  
Chuncheng Zuo ◽  
Qianqian Cao ◽  
Yanhong Ma ◽  
Shuqing Chen
Keyword(s):  
Molecular Dynamics ◽  
Electroosmotic Flow ◽  
Polyelectrolyte Brushes

A Molecular Dynamics Study of Two Apposing Polyelectrolyte Brushes with Mono- and Multivalent Counterions

2009 ◽  
Vol 18 (7-8) ◽  
pp. 441-452 ◽  
Author(s):  
Qianqian Cao ◽  
Chuncheng Zuo ◽  
Hongwei He ◽  
Lujuan Li
Keyword(s):  
Molecular Dynamics ◽  
Polyelectrolyte Brushes

Wall embedded electrodes to modify electroosmotic flow in silica nanoslits

2016 ◽  
Vol 18 (2) ◽  
pp. 1202-1211 ◽  
Author(s):  
Harvey A. Zambrano ◽  
Nicolás Vásquez ◽  
Enrique Wagemann
Keyword(s):  
Molecular Dynamics ◽  
Flow Control ◽  
Molecular Dynamics Simulations ◽  
Electroosmotic Flow ◽  
Bottom Wall ◽  
Nonequilibrium Molecular Dynamics ◽  
Dynamics Simulations

Nonequilibrium molecular dynamics simulations over 160 ns are conducted to study electroosmotic flow control in a nanoslit channel featuring counter-charged electrodes embedded in the bottom wall.

Molecular Dynamics Simulations of Polyelectrolyte Brushes:  From Single Chains to Bundles of Chains

Langmuir ◽  
2007 ◽  
Vol 23 (25) ◽  
pp. 12716-12728 ◽  
Author(s):  
Daniel J. Sandberg ◽  
Jan-Michael Y. Carrillo ◽  
Andrey V. Dobrynin
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polyelectrolyte Brushes ◽  
Dynamics Simulations

Molecular Dynamics Simulation of Electroosmotic Flow in Nanotubes

2007 ◽  
Author(s):  
Yunfei Chen ◽  
Zhonghua Ni ◽  
Guiming Wang ◽  
Dongyan Xu ◽  
Deyu Li
Keyword(s):  
Molecular Dynamics ◽  
Surface Charge ◽  
Surface Charge Density ◽  
Electroosmotic Flow ◽  
Continuum Theory ◽  
Ion Distribution ◽  
Charge Inversion ◽  
Charge Densities ◽  
Simulation Results ◽  
The Continuum

The ion distribution and electroosmotic flow of sodium chloride solutions confined in cylindrical nanochannels with different surface charge densities are studied with molecular dynamics (MD). In order to obtain simulation results corresponding to more realistic situations, the MD simulation consists of two steps. The first step is used to equilibrate the system and obtain a more realistic ion distribution in the solution under different surface charge densities; and the second step is to apply an electrical field to drive the liquid and extract the electroosmotic flow information. Simulation results indicate that a higher surface-charge density corresponds to a higher peak of the counter ion concentration. Predictions based on the continuum theory were also calculated and compared with the molecular dynamics results. Even though the continuum theory cannot reflect the molecular nature of ions and water molecules, it is found that for low surface charge densities, the continuum theory can still give reasonable results if modified boundary conditions are applied. Charge inversion under high surface charge density has been predicted and observed recently, however, the simulation results do not indicate charge inversion even for a surface density as high as −0.34 C/m2. This might be due to the fact that we perform the MD simulations with monovalent ions, which have a tendency to suppress charge inversion, as demonstrated in the recent literature.

Strongly Charged Polyelectrolyte Brushes:  A Molecular Dynamics Study

2000 ◽  
Vol 33 (7) ◽  
pp. 2728-2739 ◽  
Author(s):  
Félix S. Csajka ◽  
Christian Seidel
Keyword(s):  
Molecular Dynamics ◽  
Polyelectrolyte Brushes

Numerical Analyses on Electric Double Layer and Electroosmotic Flow in Nano-Scale Parallel Plates

2011 ◽  
Author(s):  
Hiroshige Kumamaru ◽  
Hikari Kobayashi ◽  
Kazuhiro Itoh ◽  
Yuji Shimogonya
Keyword(s):  
Molecular Dynamics ◽  
Double Layer ◽  
Electric Double Layer ◽  
Electroosmotic Flow ◽  
Channel Width ◽  
Numerical Analyses ◽  
Wall Surface ◽  
Parallel Plates ◽  
Nano Scale ◽  
The Finite Difference Method

Numerical analyses, both molecular dynamics (MD) analyses and continuous fluid analyses (by the finite difference method), have been performed on electric double layer and electroosmotic flow in nano-scale parallel plates. For a channel width of 8.2 nm, the MD analyses shows that the electric double layer covers whole channel while the continuous fluid analyses indicates that the electric double layer is formed only in the regions near the walls. For a channel width of 20.6 nm, both the MD analyses and the continuous fluid analyses show that the electric double layer appears only in the regions near the walls. It becomes obvious from the MD analyses that the thickness of electric double layer becomes large when the electric field is tilted from the direction of wall surface. By the continuous fluid analyses, the electroosmotic flow velocity is estimated to be 2.5 mm/s and 3.6 mm/s for channel widths of 8.2 nm and 20.6 nm, respectively.

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