scholarly journals Unravelling the Interactions of Magnetic Ionic Liquids by Energy Decomposition Schemes: Towards a Transferable Polarizable Force Field

Molecules ◽  
2021 ◽  
Vol 26 (18) ◽  
pp. 5526
Author(s):  
Iván González-Veloso ◽  
Nádia M. Figueiredo ◽  
M. Natália D. S. Cordeiro
Keyword(s):  
Ionic Liquids ◽  
Force Field ◽  
Interaction Energy ◽  
Energy Decomposition ◽  
Polarizable Force Field ◽  
Decomposition Scheme ◽  
Magnetic Ionic Liquids ◽  
Optimal Separation ◽  
Set Up ◽  
Decomposition Schemes

This work aims at unravelling the interactions in magnetic ionic liquids (MILs) by applying Symmetry-Adapted Perturbation Theory (SAPT) calculations, as well as based on those to set-up a polarisable force field model for these liquids. The targeted MILs comprise two different cations, namely: 1-butyl-3-methylimidazolium ([Bmim]+) and 1-ethyl-3-methylimidazolium ([Emim]+), along with several metal halides anions such as [FeCl4]−, [FeBr4]−, [ZnCl3]− and [SnCl4]2− To begin with, DFT geometry optimisations of such MILs were performed, which in turn revealed that the metallic anions prefer to stay close to the region of the carbon atom between the nitrogen atoms in the imidazolium fragment. Then, a SAPT study was carried out to find the optimal separation of the monomers and the different contributions for their interaction energy. It was found that the main contribution to the interaction energy is the electrostatic interaction component, followed by the dispersion one in most of the cases. The SAPT results were compared with those obtained by employing the local energy decomposition scheme based on the DLPNO-CCSD(T) method, the latter showing slightly lower values for the interaction energy as well as an increase of the distance between the minima centres of mass. Finally, the calculated SAPT interaction energies were found to correlate well with the melting points experimentally measured for these MILs.

Hydration Effect on Amide I Infrared Bands in Water: An Interpretation Based on an Interaction Energy Decomposition Scheme

2014 ◽  
Vol 119 (29) ◽  
pp. 9056-9067 ◽  
Author(s):  
Marwa H. Farag ◽  
Manuel F. Ruiz-López ◽  
Adolfo Bastida ◽  
Gérald Monard ◽  
Francesca Ingrosso
Keyword(s):  
Interaction Energy ◽  
Energy Decomposition ◽  
Decomposition Scheme ◽  
Hydration Effect

Transferable, Polarizable Force Field for Ionic Liquids

2019 ◽  
Vol 15 (11) ◽  
pp. 5858-5871 ◽  
Author(s):  
Kateryna Goloviznina ◽  
José N. Canongia Lopes ◽  
Margarida Costa Gomes ◽  
Agílio A. H. Pádua
Keyword(s):  
Ionic Liquids ◽  
Force Field ◽  
Polarizable Force Field

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 Extension of the CL&Pol Polarizable Force Field to Electrolytes, Protic Ionic Liquids and Deep Eutectic Solvents

2021 ◽  
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 polarizable CL&Pol force field presented in our previous study, Transferable, Polarizable Force Field for Ionic Liquids (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 fragment-based approach of CL&Pol will allow ready extension to a wide variety of protic ionic liquids, deep eutectic solvents and electrolytes.<br>

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