scholarly journals Current Status of AMOEBA–IL: A Multipolar/Polarizable Force Field for Ionic Liquids

2020 ◽  
Vol 21 (3) ◽  
pp. 697
Author(s):  
Erik Antonio Vázquez-Montelongo ◽  
José Enrique Vázquez-Cervantes ◽  
G. Andrés Cisneros
Keyword(s):  
Ionic Liquid ◽  
Force Field ◽  
Decomposition Analysis ◽  
Lanthanide Ions ◽  
Current Status ◽  
Energy Decomposition Analysis ◽  
Quantum Mechanical ◽  
Exchange Reactions ◽  
Polarizable Force Field ◽  
Liquid Systems

Computational simulations of ionic liquid solutions have become a useful tool to investigate various physical, chemical and catalytic properties of systems involving these solvents. Classical molecular dynamics and hybrid quantum mechanical/molecular mechanical (QM/MM) calculations of IL systems have provided significant insights at the atomic level. Here, we present a review of the development and application of the multipolar and polarizable force field AMOEBA for ionic liquid systems, termed AMOEBA–IL. The parametrization approach for AMOEBA–IL relies on the reproduction of total quantum mechanical (QM) intermolecular interaction energies and QM energy decomposition analysis. This approach has been used to develop parameters for imidazolium– and pyrrolidinium–based ILs coupled with various inorganic anions. AMOEBA–IL has been used to investigate and predict the properties of a variety of systems including neat ILs and IL mixtures, water exchange reactions on lanthanide ions in IL mixtures, IL–based liquid–liquid extraction, and effects of ILs on an aniline protection reaction.

scholarly journals A quantum mechanical polarizable force field for biomolecular interactions

2005 ◽  
Vol 102 (22) ◽  
pp. 7829-7834 ◽  
Author(s):  
A. G. Donchev ◽  
V. D. Ozrin ◽  
M. V. Subbotin ◽  
O. V. Tarasov ◽  
V. I. Tarasov
Keyword(s):  
Force Field ◽  
Biomolecular Interactions ◽  
Quantum Mechanical ◽  
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 A comparative study of energetics of ferrocenium and ferrocene

2018 ◽  
Author(s):  
Shawkat Islam ◽  
Feng Wang
Keyword(s):  
Decomposition Analysis ◽  
Open Shell ◽  
Electrostatic Energy ◽  
Orbital Energy ◽  
Energy Decomposition Analysis ◽  
Quantum Mechanical ◽  
High Symmetry ◽  
Energy Decomposition ◽  
Molecular Electronic ◽  
Repulsive Energy

Ferrocenium (Fc+) inherits a number of molecular/electronic properties from the neutral counterparts’ ferrocene (Fc) including the high symmetry. Both Fc+ and Fc prefer the eclipsed structure (D5h) over the staggered structure (D5d) by an energy of 0.36 kcal·mol-1. The present study using the recently developed excess orbital energy spectrum (EOES) shows that the open shell Fc+ cation exhibits similar conformer dependent configurational changes to the neutral Fc conformer pair. A further energy decomposition analysis (EDA) discloses that the reasons for the preferred structures are different between Fc+ and Fc. The dominant differentiating energy between the Fc+ conformers is the electrostatic energy (EEstat), whereas in neutral Fc, it is the quantum mechanical Pauli repulsive energy (EPauli). Within the D5h conformer of Fc+, the EOES reveals that the -electrons of Fc+ experience more substantial conformer dependent energy changes than the -electrons (assumed the hole is in a β orbital).

scholarly journals Water properties from first principles: Simulations by a general-purpose quantum mechanical polarizable force field

2006 ◽  
Vol 103 (23) ◽  
pp. 8613-8617 ◽  
Author(s):  
A. G. Donchev ◽  
N. G. Galkin ◽  
A. A. Illarionov ◽  
O. V. Khoruzhii ◽  
M. A. Olevanov ◽  
...  
Keyword(s):  
Force Field ◽  
First Principles ◽  
General Purpose ◽  
Quantum Mechanical ◽  
Polarizable Force Field ◽  
Water Properties

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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