eprintid: 11640
rev_number: 2
eprint_status: archive
userid: 1
dir: disk0/00/01/16/40
datestamp: 2023-11-10 03:26:09
lastmod: 2023-11-10 03:26:09
status_changed: 2023-11-10 01:15:44
type: article
metadata_visibility: show
creators_name: Thangarajoo, N.
creators_name: Matheswaran, P.
creators_name: Johari, K.
creators_name: Kurnia, K.A.
title: Overview of Activity Coefficient of Methanol at Infinite Dilution in Ionic Liquids and their Modeling using Group Contribution Model
ispublished: pub
keywords: Chain length; Hydrogen bonds; Ionic liquids; Linear regression; Positive ions, Alkyl chain lengths; Generalized reduced gradient; Group contribution method; Group contribution model; Infinite dilution activity coefficients; Multiple linear regression method; Nonlinear algorithms; Relative deviations, Methanol
note: cited By 4
abstract: A predictive model is developed by using a group contribution method for the estimation of the infinite dilution activity coefficient (IDAC) of methanol in ionic liquids (ILs). A simple van't Hoff model consists of three parameters is used to calculate the value of IDAC using a multiple linear regression (MLR) method and optimized by a generalized reduced gradient (GRG) nonlinear algorithm in order to obtain a similar value from both experimental and predicted data points. An absolute average relative deviation (AARD) is used to quantify the percentage of deviation between predicted and experimental values. The predicted model developed from the training set shows an error of 11.43. The predicted model is then validated using experimental data points from several kinds of literature. Thus, an overall AARD value of 11.97 is obtained from the combination of the training and validation set. Imidazolium, pyridinium, pyrrolidinium, ammonium, and phosphonium are the common cations studied in this work as they are often used and commercialized especially in synthesizing ILs for several other applications. The predicted IDAC values are compared with the experimental values based on the anion, cation headgroup, and alkyl chain length. The observation also confirms that hydrogen-bonding basicity of anion plays a crucial role in their interaction with methanol. With respect to the cation headgroup and alkyl chain length variation, there is no significant difference in IDAC values. These results are demonstrated here to help understand the interactions between IL and methanol. The effect of various structural features of ILs on IDAC values can be observed, which aids in the development of various steps for the design of most suitable ILs with improved interaction with methanol. © 2019 American Chemical Society.
date: 2019
publisher: American Chemical Society
official_url: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85064331154&doi=10.1021%2facs.jced.8b01246&partnerID=40&md5=a01239027a98ddca2c838626d1f9bc51
id_number: 10.1021/acs.jced.8b01246
full_text_status: none
publication: Journal of Chemical and Engineering Data
volume: 64
number: 4
pagerange: 1760-1769
refereed: TRUE
issn: 00219568
citation:   Thangarajoo, N. and Matheswaran, P. and Johari, K. and Kurnia, K.A.  (2019) Overview of Activity Coefficient of Methanol at Infinite Dilution in Ionic Liquids and their Modeling using Group Contribution Model.  Journal of Chemical and Engineering Data, 64 (4).  pp. 1760-1769.  ISSN 00219568