Molecular Modelling of Ionic Liquids: Situations When Charge Scaling Seems Insufficient.

ABSTRACT: Charge scaling as an effective solution to the experiment-computation disagreement in molecular modelling of ionic liquids (ILs) could bring the computational results close to the experimental reference for various thermodynamic properties. According to the large-scale benchmark calculations of mass density, solvation, and water-ILs transfer-free energies in our series of papers, the charge-scaling factor of 0.8 serves as a near-optimal option generally applicable to most ILs, although a system-dependent parameter adjustment could be attempted for further improved performance. However, there are situations in which such a charge-scaling treatment would fail. Namely, charge scaling cannot really affect the simulation outcome, or minimally perturbs the results that are still far from the exp

SUBMITTER: Sun Z 

PROVIDER: S-EPMC9865557 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature