Molecular dynamics simulations of novel electrolytes based on mixtures of protic and aprotic ionic liquids at the electrochemical interface: Structure and capacitance of the electric double layer

2019 ◽  
Vol 305 ◽  
pp. 223-231 ◽  
Author(s):  
Borja Docampo-Álvarez ◽  
Víctor Gómez-González ◽  
Oscar Cabeza ◽  
Vladislav B. Ivaništšev ◽  
Luis J. Gallego ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Double Layer ◽  
Electric Double Layer ◽  
Interface Structure ◽  
Electrochemical Interface ◽  
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.

Molecular dynamics simulations of the structure of mixtures of protic ionic liquids and monovalent and divalent salts at the electrochemical interface

2018 ◽  
Vol 20 (18) ◽  
pp. 12767-12776 ◽  
Author(s):  
Víctor Gómez-González ◽  
Borja Docampo-Álvarez ◽  
J. Manuel Otero-Mato ◽  
Oscar Cabeza ◽  
Luis J. Gallego ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Protic Ionic Liquids ◽  
Electrochemical Interface ◽  
Dynamics Simulations ◽  
Divalent Salts ◽  
Hydrogen Bonded

Hydrogen bonded protic ionic liquids improve the transport of electrochemically relevant cations to charged walls relative to aprotic ones.

Prediction of Ionic Liquids Properties through Molecular Dynamics Simulations

2014 ◽  
Vol 4 (2) ◽  
pp. 151-172 ◽  
Author(s):  
Marta L.S. Batista ◽  
Joao A.P. Coutinho ◽  
Jose R.B. Gomes
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

scholarly journals Towards understanding of delignification of grassy and woody biomass in cholinium-based ionic liquids

2021 ◽  
Author(s):  
Mood Mohan ◽  
Hemant Choudhary ◽  
Anthe George ◽  
Blake A. Simmons ◽  
Kenneth Sale ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Hydrogen Bonds ◽  
Molecular Dynamics Simulations ◽  
Woody Biomass ◽  
Dissolution Mechanism ◽  
Dynamics Simulations ◽  
Multiple Hydrogen Bonds

Herein we report the dissolution mechanism of lignin in cholinium-based ionic liquids by molecular dynamics simulations. Multiple hydrogen bonds, longer HB lifetimes, and higher pKa of [Ch][Lys] makes it a better solvent for lignin than acidic ILs.

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