Molecular Dynamics Simulations Study on Chiral Room -Temperature Ionic Liquids

0381493 - ÚCHP 2013 DE eng C - Conference Paper (international conference)
Lísal, Martin - Chvál, Z. - Storch, Jan - Izák, Pavel - Aim, Karel
Molecular Dynamics Simulations Study on Chiral Room -Temperature Ionic Liquids.
Poster Programme. Frankfurt: DECHEMA, 2012, P2-35. ISBN N.
[European Symposium on Applied Thermodynamics - ESAT 2012 /26./. Potsdam (DE), 07.10.2012-10.10.2012]
Institutional support: RVO:67985858
Keywords : ionic liquids * molecular dynamics simulations * thermodynamics properties
Subject RIV: CF - Physical ; Theoretical Chemistry
http://events.dechema.de/events/en/esat2012.html

Molecular dynamics simulations were performed to predict thermodynamics and structural properties of the chiral RTILs at 300 K and 1 atm. Molecular dynamics simulations in the slab geometry combined with the intrinsic method of Identification of the Truly Interfacial Molecules were also used to study structural and dynamic properties of the air-liquid interface of the chiral RTILs at 300 K. The 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/11104/0211951