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AuthorHerrera, Cesar
AuthorGarcía, Gregorio
AuthorAtilhan, Mert
AuthorAparicio, Santiago
Available date2021-09-05T05:40:21Z
Publication Date2016
Publication NameJournal of Molecular Liquids
ResourceScopus
ISSN1677322
URIhttp://dx.doi.org/10.1016/j.molliq.2015.10.056
URIhttp://hdl.handle.net/10576/22743
AbstractThe properties of aminoacid based ionic liquids are studied using classic molecular dynamic simulations. Ionic liquids comprising glycine, serine, alanine and phenyl alanine anions combined with 1-ethyl-3-methylimidazolium, cholinium and N-methylpiperazinium cations are considered. Intermolecular forces, fluids' structuring and dynamic properties were analyzed from a nanoscopic viewpoint. The report showed large interionic hydrogen bonding, both for anion-cation and anion-anion interactions for ionic liquids containing 1-ethyl-3-methylimidazolium cation, with strong effect raising from the anion functional groups. The extension of hydrogen bonding in cholinium-based ionic liquids is almost the half of these in 1-ethyl-3-methylimidazolium ones, but the strength of interactions is equivalent. The intermolecular interactions in piperazinium-based compounds are characterized by strong anion-cation hydrogen bonding leading to the transfer of one of the amino hydrogen atoms from the cation to the anion. This study provides molecular level information on new families of ionic liquids, which can be used for the rational design of ionic liquids regarding to new applications.
SponsorThis work was made possible by Ministerio de Economía y Competitividad (Spain, project CTQ2013-40476-R) and Junta de Castilla y León (Spain, project BU324U14). Gregorio García acknowledges the funding by Junta de Castilla y León, cofunded by European Social Fund, for a postdoctoral contract. We also acknowledge The Foundation of Supercomputing Center of Castile and León (FCSCL, Spain), and Computing and Advanced Technologies Foundation of Extremadura (CénitS, LUSITANIA Supercomputer, Spain) for providing supercomputing facilities. The statements made herein are solely the responsibility of the authors.
Languageen
PublisherElsevier
SubjectAminoacid ions
Intermolecular forces
Ionic liquids
Molecular dynamics
TitleA molecular dynamics study on aminoacid-based ionic liquids
TypeArticle
Pagination201-212
Volume Number213


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