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

Abstract

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.

The CL&Pol polarizable force field for the simulation of ionic liquids and eutectic solvents

“…Polarizable force fields have been proposed for some ionic liquids, [63][64][65][66] and almost none for DES, but only a few efforts to develop systematic and general polarizable models have been undertaken. [67][68][69][70][71] The APPLE&P force field by Borodin 67 was pioneering, with excellent predictions of thermodynamic, structural and transport properties of ILs. But extending and combining this force field to model other compounds or materials is difficult because of the uncommon functional form (exponential-6 potential and combining rules).…”

The Physical Chemistry and Chemical Physics (PCCP) Section of the International Journal of Molecular Sciences in Its Publications: The First 300 Thematic Articles in the First 3 Years

“…This direction is represented by 39 articles [ 28 , 35 , 129 , 134 , 136 , 190 , 191 , 192 , 193 , 194 , 195 , 196 , 197 , 198 , 199 , 200 , 201 , 202 , 203 , 204 , 205 , 206 , 207 , 208 , 209 , 210 , 211 , 212 , 213 , 214 , 215 , 216 , 217 , 218 , 219 , 220 , 221 , 222 , 223 ]. Their distribution, according to the above types, is presented in Table 7 .…”

“…In principle, they can be divided into three groups; namely, ( a ) articles that deal with purely theoretical problems associated with assessing the quality of existing quantum–chemical calculation methods, their application for calculating certain other characteristics of the molecular structures and reactions of their formation; ( b ) articles devoted to the calculation of the parameters of molecular structures and the kinetics of organic compounds; and ( c ) articles devoted to the calculation of the parameters of molecular structures and the kinetics of inorganic and coordination compounds. In all these articles, studies (or their systematization in the case of review articles [ 194 , 220 , 222 , 223 ]) were carried out using either the most popular method nowadays (the DFT method), with functionals of different levels (for instance, B3LYP, OPBE, and M06), or the even more complex ab initio CCSD method. The articles in group ( a ) include [ 192 , 194 , 204 , 210 , 214 , 221 , 222 , 223 ].…”

“…In all these articles, studies (or their systematization in the case of review articles [ 194 , 220 , 222 , 223 ]) were carried out using either the most popular method nowadays (the DFT method), with functionals of different levels (for instance, B3LYP, OPBE, and M06), or the even more complex ab initio CCSD method. The articles in group ( a ) include [ 192 , 194 , 204 , 210 , 214 , 221 , 222 , 223 ]. Therefore, in the earliest of them, chronologically [ 192 ], a detective analysis of the radial distribution in the exchange energy, hinting at ideas about new types of density functionals, was dedicated to the specifics of the electronic structure of atoms, exploiting the intrinsic spherical symmetry.…”

Hybrid polarizable simulations of a conventional hydrophobic polyelectrolyte. Toward a theoretical tool for green science innovation

“…1. However polarizable force fields are computationally demanding, not only because of the polarization computational cost (in particular as using Drude oscillators 32 ) but also because usually such force fields also consider more sophisticated interaction potentials to model electrostatic effects (like the force field AMOEBA that accounts for atomic static dipoles and quadrupoles 33 ) or short range electronic density reorganization phenomena, like TCPEp 31 .…”