scholarly journals Molecular dynamics simulations of ammonium/phosphonium-based protic ionic liquids: influence of alkyl to aryl group

2018 ◽  
Vol 20 (28) ◽  
pp. 19268-19275
Author(s):  
Anirban Mondal ◽  
Anurag Prakash Sunda
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Protic Ionic Liquids ◽  
Aryl Group ◽  
Physiochemical Properties ◽  
Dynamics Simulations

The variation of the center atom in the cation from an N to a P-atom leads to improved physiochemical properties of protic ionic liquids (PILs) which are suitable for electrolyte applications.

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.

Hydrogen Bonding Features in Cholinium-Based Protic Ionic Liquids from Molecular Dynamics Simulations

2018 ◽  
Vol 122 (9) ◽  
pp. 2635-2645 ◽  
Author(s):  
Marco Campetella ◽  
Andrea Le Donne ◽  
Maddalena Daniele ◽  
Lorenzo Gontrani ◽  
Stefano Lupi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulations ◽  
Protic Ionic Liquids ◽  
Dynamics Simulations

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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