Chemical Physics Letters, Vol.633, 132-138, 2015
The force field for imidazolium-based ionic liquids: Novel anions with polar residues
Many molecules can be converted into ions via relatively simple procedures. These ions can be combined into ionic liquids (ILs). We develop a new force field (FF) for the seven selected AAILs comprising 1-ethy1-3-methylimidazolium cation and amino acid anions with polar residues. All anions were obtained via deprotonation of carboxyl group in analogy with acetate anion. We account for peculiar interactions between the anion and the cation by fitting electrostatic potential for an ion pair, in contrast to isolated ions. Furthermore, we account for hydrogen bonds obtained via electronic structure consideration. The developed model fosters computational investigation of ionic liquids. (C) 2015 Elsevier B.V. All rights reserved.