2014/07/22 by Eudes Eterno Fileti, Fileti, Eudes Eterno, Vitaly V. Chaban +1
Chemical Engineering · Chemistry · Engineering · #Advanced Chemical Sensor Technologies #Chemical Physics (physics.chem-ph) #Electrochemical Analysis and Applications #FOS: Physical sciences #Ionic liquids properties and applications #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.1407.5852
openalex publication_date 2014/07/22 · openalex created_date 2022/10/04 · openalex updated_date 2026/07/28
Abstract. Ionic liquids (ILs) constitute an emerging field of research. New\nILs are continuously introduced involving more and more organic and inorganic\nions. Amino acid based ILs (AAILs) represent a specific interest due to their\nevolutional connection to proteins. We report a new non- polarizable force\nfield (FF) for the eight AAILs comprising 1-ethyl-3-methylimidazolium cation\nand amino acid anions. The anions were obtained via deprotonation of carboxyl\ngroup. Specific cation-anion non-covalent interactions have been taken into\naccount by computing electrostatic potential for ion pairs, in contrast to\nisolated ions. The van der Waals interactions have been transferred from the\nCHARMM36 FF with minor modifications. Therefore, compatibility between our\nparameters and CHARMM36 parameters is preserved. Our FF can be easily\nimplemented using a variety of popular molecular dynamics programs. It will\nfind broad applications in computational investigation of ILs.\n