eprintid: 6694
rev_number: 2
eprint_status: archive
userid: 1
dir: disk0/00/00/66/94
datestamp: 2023-11-09 16:18:29
lastmod: 2023-11-09 16:18:29
status_changed: 2023-11-09 16:07:25
type: article
metadata_visibility: show
creators_name: Bavoh, C.B.
creators_name: Lal, B.
creators_name: Nashed, O.
creators_name: Khan, M.S.
creators_name: Keong, L.K.
creators_name: Bustam, M.A.
title: COSMO-RS: An ionic liquid prescreening tool for gas hydrate mitigation
ispublished: pub
keywords: Chain length; Chains; Gases; Hydration; Hydrogen bonds; Ionic liquids; Liquids; Negative ions; Positive ions; Tuning, COSMO-RS; Hydrate inhibition; Hydrate inhibitors; Hydrogen bond donors; Induction time; Interaction analysis; Ionic liquid (ils); Selection based, Gas hydrates
note: cited By 66
abstract: Recently ionic liquids (ILs) are introduced as novel dual function gas hydrate inhibitors. However, no desired gas hydrate inhibition has been reported due to poor IL selection and/or tuning method. Trial & error as well as selection based on existing literature are the methods currently employed for selecting and/or tuning ILs. These methods are probabilistic, time consuming, expensive and may not result in selecting high performance ILs for gas hydrate mitigation. In this work, COSMO-RS is considered as a prescreening tool of ILs for gas hydrate mitigation by predicting the hydrogen bonding energies (EHB) of studied IL inhibitors and comparing the predicted EHB to the depression temperature (Ŧ) and induction time. Results show that, predicted EHB and chain length of ILs strongly relate and significantly affect the gas hydrate inhibition depression temperature but correlate moderately (R = 0.70) with average induction time in literature. It is deduced from the results that, Ŧ increases with increasing IL EHB and/or decreases with increasing chain length. However, the cation�anion pairing of ILs also affects IL gas hydrate inhibition performance. Furthermore, a visual and better understanding of IL/water behavior for gas hydrate inhibition in terms of hydrogen bond donor and acceptor interaction analysis is also presented by determining the sigma profile and sigma potential of studied IL cations and anions used for gas hydrate mitigation for easy IL selection. © 2016 Elsevier B.V.
date: 2016
publisher: Chemical Industry Press
official_url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85001060847&doi=10.1016%2fj.cjche.2016.07.014&partnerID=40&md5=f459b1b9d1886617d4507d2bd2e75db7
id_number: 10.1016/j.cjche.2016.07.014
full_text_status: none
publication: Chinese Journal of Chemical Engineering
volume: 24
number: 11
pagerange: 1619-1624
refereed: TRUE
issn: 10049541
citation:   Bavoh, C.B. and Lal, B. and Nashed, O. and Khan, M.S. and Keong, L.K. and Bustam, M.A.  (2016) COSMO-RS: An ionic liquid prescreening tool for gas hydrate mitigation.  Chinese Journal of Chemical Engineering, 24 (11).  pp. 1619-1624.  ISSN 10049541