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Title: Interaction and dynamics of ionic liquids based on choline and amino acid anions

The combination of amino acid anions with the choline cation gives origin to a new and potentially important class of organic ionic liquids that might represent a viable and bio-compatible alternative with respect to the traditional ones. We present here a detailed study of the bulk phase of the prototype system composed of the simplest amino acid (alanine) anion and the choline cation, based on ab initio and classical molecular dynamics. Theoretical findings have been validated by comparing with accurate experimental X-ray diffraction data and infrared spectra. We find that hydrogen bonding (HB) features in these systems are crucial in establishing their local geometric structure. We have also found that these HBs once formed are persistent and that the proton resides exclusively on the choline cation. In addition, we show that a classical force field description for this particular ionic liquid can be accurately performed by using a slightly modified version of the generalized AMBER force field.
Authors:
; ; ; ;  [1] ; ;  [2]
  1. Department of Chemistry, University of Rome “La Sapienza,” Rome (Italy)
  2. Department of Physics, University of Rome “La Sapienza,” Rome (Italy)
Publication Date:
OSTI Identifier:
22415988
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 23; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ALANINES; ANIONS; CATIONS; CHEMICAL BONDS; CHOLINE; COMPARATIVE EVALUATIONS; HYDROGEN; INFRARED SPECTRA; LIQUIDS; MOLECULAR DYNAMICS METHOD; PETROLEUM RESIDUES; PROTONS; X-RAY DIFFRACTION