Structural Features of Cholinium Based Protic Ionic Liquids through Molecular Dynamics

2019 ◽  
Vol 123 (26) ◽  
pp. 5568-5576 ◽  
Author(s):  
Andrea Le Donne ◽  
Henry Adenusi ◽  
Francesco Porcelli ◽  
Enrico Bodo
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Structural Features ◽  
Protic Ionic Liquids

Influence of chain length in protic ionic liquids on physicochemical and structural features of lignins from sugarcane bagasse

2021 ◽  
Vol 159 ◽  
pp. 113080
Author(s):  
Thaynara C. Pin ◽  
Lívia B. Brenelli ◽  
Viviane M. Nascimento ◽  
Aline C. Costa ◽  
Yunqiao Pu ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Chain Length ◽  
Sugarcane Bagasse ◽  
Structural Features ◽  
Protic Ionic Liquids

Mixtures of protic ionic liquids and molecular cosolvents: A molecular dynamics simulation

2014 ◽  
Vol 140 (21) ◽  
pp. 214502 ◽  
Author(s):  
Borja Docampo-Álvarez ◽  
Víctor Gómez-González ◽  
Trinidad Méndez-Morales ◽  
Jesús Carrete ◽  
Julio R. Rodríguez ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Protic Ionic Liquids

Alkylimidazolium Protic Ionic Liquids: Structural Features and Physicochemical Properties

ChemPhysChem ◽  
2021 ◽  
Author(s):  
Liudmila E. Shmukler ◽  
Irina V. Fedorova ◽  
Yuliya Fadeeva ◽  
Matvey S. Gruzdev ◽  
Liubov P. Safonova
Keyword(s):  
Ionic Liquids ◽  
Physicochemical Properties ◽  
Structural Features ◽  
Protic Ionic Liquids

Solvation of Lithium Salts in Protic Ionic Liquids: A Molecular Dynamics Study

2014 ◽  
Vol 118 (3) ◽  
pp. 761-770 ◽  
Author(s):  
Trinidad Méndez-Morales ◽  
Jesús Carrete ◽  
Óscar Cabeza ◽  
Olga Russina ◽  
Alessandro Triolo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Lithium Salts ◽  
Protic Ionic Liquids

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.

scholarly journals Transferable, Polarizable Force Field for Electrolytes, Protic Ionic Liquids and Deep Eutectic Solvents

2020 ◽  
Author(s):  
Agilio Padua ◽  
Kateryna Goloviznina ◽  
Margarida Costa Gomes ◽  
Zheng Gong
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Force Field ◽  
Good Description ◽  
Deep Eutectic Solvents ◽  
Protic Ionic Liquids ◽  
Protic Ionic Liquid ◽  
Polarizable Force Field ◽  
Hydrogen Bonding Pattern ◽  
Liquid Systems

The transferable, polarizable CL&Pol force field for aprotic ionic liquids presented in our previous study (J. Chem. Theory Comput. 2019, 15, 5858, DOI: 10.1021/acs.jctc.9b00689) is extended to electrolytes, protic ionic liquids, deep eutectic solvents, and glycols. These systems are problematic in polarizable simulations because they contain either small, highly charged ions or strong hydrogen bonds, which cause trajectory instabilities due to the pull exerted on the induced dipoles. We use a Tang-Toennies function to dampen, or smear, the interactions between charges and induced dipole at short range involving small, highly charged atoms (such as hydrogen or lithium), thus preventing the "polarization catastrophe". The new force field gives stable trajectories and is validated through comparison with experimental data on density, viscosity, and ion diffusion coefficients of liquid systems of the above-mentioned classes. The results also shed light on the hydrogen-bonding pattern in ethylammonium nitrate, a protic ionic liquid, for which the literature contains conflicting views. We describe the implementation of the Tang-Toennies damping function, of the temperature-grouped Nosé-Hoover thermostat for polarizable molecular dynamics and of the periodic perturbation method for viscosity evaluation from non-equilibrium trajectories in the LAMMPS molecular dynamics code. The main result of this work is the wider applicability of the CL&Pol polarizable force field to new, important classes of fluids, achieving robust trajectories and a good description of equilibrium and transport properties in challenging systems. The transferability and fragment-based approach of CL&Pol will allow ready extension to a wide variety of protic ionic liquids, deep eutectic solvents and electrolytes.

scholarly journals Transferable, Polarizable Force Field for Electrolytes, Protic Ionic Liquids and Deep Eutectic Solvents

2020 ◽  
Author(s):  
Agilio Padua ◽  
Kateryna Goloviznina ◽  
Margarida Costa Gomes ◽  
Zheng Gong
Keyword(s):  
Molecular Dynamics ◽  
Ionic Liquids ◽  
Force Field ◽  
Good Description ◽  
Deep Eutectic Solvents ◽  
Protic Ionic Liquids ◽  
Protic Ionic Liquid ◽  
Polarizable Force Field ◽  
Hydrogen Bonding Pattern ◽  
Liquid Systems

The transferable, polarizable CL&Pol force field for aprotic ionic liquids presented in our previous study (J. Chem. Theory Comput. 2019, 15, 5858, DOI: 10.1021/acs.jctc.9b00689) is extended to electrolytes, protic ionic liquids, deep eutectic solvents, and glycols. These systems are problematic in polarizable simulations because they contain either small, highly charged ions or strong hydrogen bonds, which cause trajectory instabilities due to the pull exerted on the induced dipoles. We use a Tang-Toennies function to dampen, or smear, the interactions between charges and induced dipole at short range involving small, highly charged atoms (such as hydrogen or lithium), thus preventing the "polarization catastrophe". The new force field gives stable trajectories and is validated through comparison with experimental data on density, viscosity, and ion diffusion coefficients of liquid systems of the above-mentioned classes. The results also shed light on the hydrogen-bonding pattern in ethylammonium nitrate, a protic ionic liquid, for which the literature contains conflicting views. We describe the implementation of the Tang-Toennies damping function, of the temperature-grouped Nosé-Hoover thermostat for polarizable molecular dynamics and of the periodic perturbation method for viscosity evaluation from non-equilibrium trajectories in the LAMMPS molecular dynamics code. The main result of this work is the wider applicability of the CL&Pol polarizable force field to new, important classes of fluids, achieving robust trajectories and a good description of equilibrium and transport properties in challenging systems. The transferability and fragment-based approach of CL&Pol will allow ready extension to a wide variety of protic ionic liquids, deep eutectic solvents and electrolytes.

scholarly journals Hydrogen bonding in a mixture of protic ionic liquids: a molecular dynamics simulation study

2015 ◽  
Vol 17 (13) ◽  
pp. 8431-8440 ◽  
Author(s):  
Dietmar Paschek ◽  
Benjamin Golub ◽  
Ralf Ludwig
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bonding ◽  
Ionic Liquids ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Md Simulations ◽  
Dynamics Simulation ◽  
Protic Ionic Liquids

We report results of molecular dynamics (MD) simulations characterising the hydrogen bonding in mixtures of two different protic ionic liquids sharing the same cation: triethylammonium-methylsulfonate (TEAMS) and triethylammonium-triflate (TEATF).

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