Molecular Dynamics Study of the Electric Double Layer and Nonlinear Spectroscopy at the Amorphous Silica–Water Interface

2019 ◽  
Vol 123 (29) ◽  
pp. 6364-6384 ◽  
Author(s):  
Si-Han Chen ◽  
Sherwin J. Singer
Keyword(s):  
Molecular Dynamics ◽  
Double Layer ◽  
Amorphous Silica ◽  
Electric Double Layer ◽  
Nonlinear Spectroscopy ◽  
Water Interface

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

Behavior of β-Amyloid 1−16 at the Air−Water Interface at Varying pH by Nonlinear Spectroscopy and Molecular Dynamics Simulations

2011 ◽  
Vol 115 (23) ◽  
pp. 5873-5880 ◽  
Author(s):  
Abigail E. Miller ◽  
Poul B. Petersen ◽  
Christopher W. Hollars ◽  
Richard J. Saykally ◽  
Jan Heyda ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nonlinear Spectroscopy ◽  
Water Interface ◽  
Air Water Interface ◽  
Β Amyloid ◽  
Dynamics Simulations

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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