1025 Molecular Dynamics Analyses of Electric Double Layer and Electroosmotic Flow in Microscale Parallel Plates Channel

2009 ◽  
Vol 2009.84 (0) ◽  
pp. _10-25_
Author(s):  
Hikari KOBAYASHI ◽  
Hiroshige KUMAMARU ◽  
Kazuhiro ITOH
Keyword(s):  
Molecular Dynamics ◽  
Double Layer ◽  
Electric Double Layer ◽  
Electroosmotic Flow ◽  
Parallel Plates ◽  
Dynamics Analyses

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.

Electric Double Layer at the Rutile (110) Surface. 2. Adsorption of Ions from Molecular Dynamics and X-ray Experiments

2004 ◽  
Vol 108 (32) ◽  
pp. 12061-12072 ◽  
Author(s):  
M. Předota ◽  
Z. Zhang ◽  
P. Fenter ◽  
D. J. Wesolowski ◽  
P. T. Cummings
Keyword(s):  
Molecular Dynamics ◽  
Double Layer ◽  
Electric Double Layer ◽  
X Ray

scholarly journals Investigation of the Ionic Liquid Graphene Electric Double Layer in Supercapacitors Using Constant Potential Simulations

Nanomaterials ◽  
2020 ◽  
Vol 10 (11) ◽  
pp. 2181
Author(s):  
Baris Demir ◽  
Debra Searles
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Double Layer ◽  
Electric Double Layer ◽  
Potential Method ◽  
Bulk Region ◽  
Structure And Dynamics ◽  
Constant Potential ◽  
Dynamics Simulations ◽  
O 10

In this work, we investigate the effect of the cation structure on the structure and dynamics of the electrode–electrolyte interface using molecular dynamics simulations. A constant potential method is used to capture the behaviour of 1-ethyl-3-methylimidazolium bis (trifluoromethane)sulfonimide ([C2mim][NTf2]) and butyltrimethylammonium bis(trifluoromethane) sulfonimide ([N4,1,1,1][NTf2]) ionic liquids at varying potential differences applied across the supercapacitor. We find that the details of the structure in the electric double layer and the dynamics differ significantly, yet the charge profile and capacitance do not vary greatly. For the systems considered, charging results in the rearrangement and reorientation of ions within ∼1 nm of the electrode rather than the diffusion of ions to/from the bulk region. This occurs on timescales of O(10 ns) for the ionic liquids considered, and depends on the viscosity of the fluid.

Understanding the charging dynamics of an ionic liquid electric double layer capacitor via molecular dynamics simulations

2019 ◽  
Vol 21 (13) ◽  
pp. 6790-6800 ◽  
Author(s):  
Chanwoo Noh ◽  
YounJoon Jung
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquid ◽  
Double Layer ◽  
Electric Double Layer ◽  
Md Simulations ◽  
Electric Double Layer Capacitor ◽  
Double Layer Capacitor ◽  
Non Equilibrium Molecular Dynamics ◽  
Dynamics Simulations ◽  
Charging Dynamics

We investigate the charging phenomena of an electric double layer capacitor (EDLC) by conducting both equilibrium and non-equilibrium molecular dynamics (MD) simulations.

scholarly journals Electric Double-Layer Structure in Primitive Model Electrolytes: Comparing Molecular Dynamics with Local-Density Approximations

Langmuir ◽  
2015 ◽  
Vol 31 (11) ◽  
pp. 3553-3562 ◽  
Author(s):  
Brian Giera ◽  
Neil Henson ◽  
Edward M. Kober ◽  
M. Scott Shell ◽  
Todd M. Squires
Keyword(s):  
Molecular Dynamics ◽  
Double Layer ◽  
Electric Double Layer ◽  
Local Density ◽  
Layer Structure ◽  
Primitive Model ◽  
Double Layer Structure ◽  
Local Density Approximations
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