Liquid–liquid equilibrium and modelling insight: molecular interaction analysis of water + methanol + dimethyl carbonate + 1-ethyl-3-methylimidazolium methanesulfonate ternary systems
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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15
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Physical Chemistry Chemical Physics, Volume 27, issue 38, pp. 20577-20591
Abstract
In this work, ternary liquid–liquid equilibrium (LLE) was measured for water (H2O) + dimethyl carbonate (DMC) + 1-ethyl-3-methylimidazolium ([Emim][MeSO3]) and methanol (MeOH) + DMC + [Emim][MeSO3] mixtures at 293.15 K at atmospheric pressure. LLEs were modelled utilizing COnductor-like Screening MOdel for Real Solvents (COSMO-RS) and non-random two-liquid (NRTL) models. COSMO-RS was utilized to provide insight into interactions at molecular level through chemical potentials corresponding to the sigma profile and predicted excess enthalpies. The nature of COSMO-RS accuracy was qualitative, while NRTL had an accuracy of 0.013 and 0.030 root mean square deviation for LLE of H2O + DMC + [Emim][MeSO3] and MeOH + DMC + [Emim][MeSO3] mixtures, respectively. Hydrogen bonding behavior explained favorable [Emim][MeSO3]–H2O and –MeOH interactions. These interactions might be mainly due to strong hydrogen bond donor interaction between [MeSO3] anion–H2O and –MeOH. The unfavorable [Emim][MeSO3]–DMC interaction was explained by electrostatic repulsion, possibly arising from repulsion between [MeSO3] anion and DMC oxygens.Description
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Laakso, J-P, Asadzadeh, B, Uusi-Kyyny, P & Alopaeus, V 2025, 'Liquid–liquid equilibrium and modelling insight: molecular interaction analysis of water + methanol + dimethyl carbonate + 1-ethyl-3-methylimidazolium methanesulfonate ternary systems', Physical Chemistry Chemical Physics, vol. 27, no. 38, pp. 20577-20591. https://doi.org/10.1039/d5cp02239h