Parameterization of Ionic Liquids and Applications in Various Chemical Systems
Description:
In this work, the development of parameters for a series of imidazolium-based ionic liquids molecules, now included in the AMOEBA force field, is discussed. The quality of obtained parameters is tested in a variety of calculations to reproduce structural, thermodynamic, and transport properties. First, it is proposed a novel method to parameterize in a faster, and more efficient way parameters for the AMOEBA force field that can be applied to any imidazolim-based cation. Second, AMOEBA-IL polar…
more
This item is restricted from view until January 1, 2028.
Date:
December 2022
Creator:
Vazquez Cervantes, Jose Enrique
Partner:
UNT Libraries