Molecular simulation for piperazinium based ILS: Effects of alkyl chain, concentration and anions on Henry�s constants

• Main Authors: Babiker, O.E., Shuhaimi, M., Mutalib, M.I.A.
• Format: Article
• Published: Trans Tech Publications Ltd 2014
• Online Access: http://scholars.utp.edu.my/id/eprint/31963/; https://www.scopus.com/inward/record.uri?eid=2-s2.0-84914129409&doi=10.4028%2fwww.scientific.net%2fAMM.625.448&partnerID=40&md5=2b5d919b23332acd01053608a2211341
• Institution: Universiti Teknologi Petronas

a simulation study of molecule structuring, electrons density polarization (�-profile) and Henry�s law constant (HLC) have been achieved for three of the dual charge cation ionic liquids (DCCILs) specifically, 1, 4-di-(butyl, hexyl, Octyl)-1, 4-dimethyl-piperazinium using COSMO-RS molecular dynam...