Publication: Selection rules for estimating the solubility of C4-hydrocarbons in imidazolium ionic liquids determined by machine-learning tools
Program
KU-Authors
KU Authors
Co-Authors
Can, Elif
Yıldırım, Ramazan
Advisor
Publication Date
Language
English
Type
Journal Title
Journal ISSN
Volume Title
Abstract
Solubilities of C-4-hydrocarbons, 1,3-butadiene (13BD), trans/cis-2-butene (T2B and C2B), 1-butene (1B), isobutene (i-But), isobutane (i-B), and butane (B), in 3267 different imidazolium-type ionic liquids (ILs) in a temperature range from 273.15 to 373.15 K were estimated by means of the COnductor-like Screening MOdel for Realistic Solvents (COSMO-RS) calculations. Simple temperature-dependent mathematical expressions were developed to predict the solubility of 13BD, C2B, T2B, 1B, i-But, i-B, and B at any temperature in a range from 273 to 373 K. The COSMO-RS results for each hydrocarbon considered were then analyzed using machine learning tools, induding association rule mining and decision tree classification, using semi-empirically derived molecular descriptors of ILs. It was found that the polarizabilities of both cation and anion, together with the anion's CPK (space filling model) area, are the most important descriptors for determining the affinity of ILs towards C-4-hydrocarbons. Results also present the selection rules for imidazolium ILs, offering opportunities for the rational design of new ILs by using these simply-determined structural descriptors to meet the desired solubility (or selectivity) requirements for each C-4-hydrocarbon considered.
Description
Source:
Journal of Molecular Liquids
Publisher:
Elsevier
Keywords:
Subject
Chemistry, Physical chemistry, Physics