Surface Structure of Alkyl/Fluoroalkylimidazolium Ionic–Liquid Mixtures
Simon M. Purcell, Paul D. Lane, Lucía D’Andrea, Naomi S. Elstone, Duncan W. Bruce, John M. Slattery, Eric J. Smoll, Stuart J. Greaves, Matthew L. Costen, Timothy K. Minton, Kenneth G. McKendrick
Abstract
. These discrepancies are discussed in the context of detailed examinations of the surface structures predicted in the MD simulations. Potential explanations, beyond experimental artifacts, include inadequacies in the classical force fields used in the MD simulations or the inability of simple ASA algorithms to capture dynamical factors that influence RAS-LIF yields.
Topics & Concepts
Ionic liquidAlkylSurface tensionImideChemistryIonStoichiometryPhysical chemistryCatalysisPolymer chemistryOrganic chemistryThermodynamicsPhysicsIonic liquids properties and applicationsAnalytical Chemistry and SensorsAnalytical chemistry methods development