eprintid: 4769
rev_number: 2
eprint_status: archive
userid: 1
dir: disk0/00/00/47/69
datestamp: 2023-11-09 16:16:28
lastmod: 2023-11-09 16:16:28
status_changed: 2023-11-09 15:59:24
type: article
metadata_visibility: show
creators_name: Babiker, O.E.
creators_name: Shuhaimi, M.
creators_name: Mutalib, M.I.A.
title: Molecular simulation for piperazinium based ILS: Effects of alkyl chain, concentration and anions on Henry�s constants
ispublished: pub
keywords: Carbon dioxide; Computer software; Ionic liquids; Ions; Molecular dynamics; Negative ions; Positive ions; Solubility, Constant values; COSMO-RS; Dicationic ionic liquids; Law constants; Molecular simulations; Polar groups; Simulation studies; Solubility in waters, Density of liquids
note: cited By 2; Conference of 3rd International Conference on Process Engineering and Advanced Materials, ICPEAM 2014 ; Conference Date: 3 June 2014 Through 5 June 2014; Conference Code:114811
abstract: 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 dynamic software. The electron density chart indicates the ability of the DCCILs to interact with the polar groups (H-bond donor) which was presented the strong peak in (-1.2�10-2) e/Ǻ2. The DCCILs also showed a strong peaks to interact with the non-polar groups which are located at (-0.2�10-2) e/Ǻ2). The screening of the selected anions showed a significant deferens in predicted Henry�s constant values. The BF4- anion presented the greatest HLC values followed by NO3-, Br- PF6- and finally the octylsulfate - as lowest HLC values. The increases of DCCILs concentration always use to decrease the HLC values for all presented anions. The outcomes of this work were systematically pointed to the possibility of DCCILS solubility in water. In addition the study identified and classified the selected anions and the cation alkyl chain in terms of their contribution to improve the CO2 solubility in DCCILs. © 2014 Trans Tech Publications, Switzerland.
date: 2014
publisher: Trans Tech Publications Ltd
official_url: 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
id_number: 10.4028/www.scientific.net/AMM.625.448
full_text_status: none
publication: Applied Mechanics and Materials
volume: 625
pagerange: 448-453
refereed: TRUE
isbn: 9783038351818
issn: 16609336
citation:   Babiker, O.E. and Shuhaimi, M. and Mutalib, M.I.A.  (2014) Molecular simulation for piperazinium based ILS: Effects of alkyl chain, concentration and anions on Henry�s constants.  Applied Mechanics and Materials, 625.  pp. 448-453.  ISSN 16609336