Chiral Room-Temperature Ionic Liquids: Insight from Molecular Dynamics Simulations

0394574 - ÚCHP 2014 AR eng A - Abstract
Lísal, Martin - Chval, Z. - Storch, Jan - Izák, Pavel - Aim, Karel
Chiral Room-Temperature Ionic Liquids: Insight from Molecular Dynamics Simulations.
Technical Program. -: -, 2013. s. 1. ISBN N.
[International Conference on Properties and Phase Equilibria for Products and Process Design /13./. 26.05.2013-30.05.2013, Iguazu Falls]
Institutional support: RVO:67985858
Keywords : RTIL * molecular dynamics * simulation
Subject RIV: CF - Physical ; Theoretical Chemistry
http://www.ppeppd2013.plapiqui.edu.ar/openconf.php

It is a well-known fact that two enantiomers may exhibit completely different pharmacological activity. Separation of a relevant enantiomer from a racemic mixture is then one of the problems faced by pharmaceutical industry. A promising way for such separations appears to be the technique based on enantioselective membranes utilizing chiral roomtemperature ionic liquids (RTILs). Molecular dynamics simulations were performed to predict thermodynamic and structural properties of the chiral RTILs at temperature of 300 K and pressure of 1 atm. The studied chiral RTILs are currently tested for separation of a racemic mixture of α-pinenes and the reported simulations complement their experimental characterization.
Permanent Link: http://hdl.handle.net/11104/0222939