The author of 《Transferable, Polarizable Force Field for Ionic Liquids》 were Goloviznina, Kateryna; Canongia Lopes, Jose N.; Costa Gomes, Margarida; Padua, Agilio A. H.. And the article was published in Journal of Chemical Theory and Computation in 2019. Name: 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate The author mentioned the following in the article:
A general, transferable, polarizable force field for mol. simulation of ionic liquids (ILs) and their mixtures with mol. compounds is developed. This polarizable model is derived from the widely used CL&P fixed-charge force field that describes most families of ILs, in a form compatible with OPLS-AA, one of the major force fields for organic compounds Models for ILs with fixed, integer-ionic charges lead to pathol. slow dynamics, a problem that is corrected when polarization effects are included explicitly. In the model proposed here, Drude-induced dipoles are used with parameters determined from at. polarizabilities. The CL&P force field is modified upon inclusion of the Drude dipoles to avoid double-counting of polarization effects. This modification is based on first-principles calculations of the dispersion and induction contributions to the van der Waals interactions using symmetry-adapted perturbation theory (SAPT) for a set of dimers composed of pos., neg., and neutral fragments representative of a wide variety of ILs. The fragment approach provides transferability, allowing the representation of a multitude of cation and anion families, including different functional groups, without the need to reparametrize. Because SAPT calculations are expensive, an alternative predictive scheme was devised, requiring only mol. properties with a clear phys. meaning, namely, dipole moments and at. polarizabilities. The new polarizable force field, CL&Pol, describes a broad set of ILs and their mixtures with mol. compounds and is validated by comparisons with exptl. data on d., ion diffusion coefficients, and viscosity. The approaches proposed here can also be applied to the conversion of other fixed-charge force fields into polarizable versions. In the experimental materials used by the author, we found 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate(cas: 174501-65-6Name: 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate)
3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate(cas: 174501-65-6) is a member of lonic liquids. Actually, lonic liquids as innovative fluids have received wide attention only during the past two decades. The number of SCI papers published on lonic liquids has exponentially increased from a few in 1996 to >5000 in 2016, exceeding the annual growth rates of other popular scientific areas. Name: 3-Butyl-1-methyl-1H-imidazol-3-ium tetrafluoroborate
Referemce:
Imidazole – Wikipedia,
Imidazole | C3H4N2 – PubChem