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Predicting Thermal Decomposition Temperature of Binary Imidazolium Ionic Liquid Mixtures from Molecular Structures.

ABSTRACT: Ionic liquids (ILs) have been regarded as "designer solvents" because of their satisfactory physicochemical properties. The 5% onset decomposition temperature (T _d,_5%onset) is one of the most conservative but reliable indicators for characterizing the possible fire hazard of engineered ILs. This study is devoted to develop a quantitative structure-property relationship model for predicting the T _d,_5%onset of binary imidazolium IL mixtures. Both in silico design and data analysis descriptors and norm index were employed to encode the structural characteristics of binary IL mixtures. The subset of optimal descriptors was screened by combining the genetic algorithm with the multiple linear regression method. The resulting optimal prediction model was a four-variable multiple linear equation, with the average absolute error (AAE) for the external test set being 12.673 K. The results of rigorous model validations also demonstrated satisfactory model robustness and predictivity. The present study would provide a new reliable approach for predicting the thermal stability of binary IL mixtures.

SUBMITTER: He H

PROVIDER: S-EPMC8158806 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature

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Predicting Thermal Decomposition Temperature of Binary Imidazolium Ionic Liquid Mixtures from Molecular Structures.

He Hongpeng H Pan Yong Y Meng Jianwen J Li Yongheng Y Zhong Junhong J Duan Weijia W Jiang Juncheng J

ACS omega 20210511 20

Ionic liquids (ILs) have been regarded as "designer solvents" because of their satisfactory physicochemical properties. The 5% onset decomposition temperature (T d,5%onset) is one of the most conservative but reliable indicators for characterizing the possible fire hazard of engineered ILs. This study is devoted to develop a quantitative structure-property relationship model for predicting the T d,5%onset of binary imidazolium IL mixtures ...[more]

PMID: 34056461

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Project description:The formation of ionic liquid (IL) mixtures has been proposed as an approach to rationally fine-tune the physicochemical properties of ILs for a variety of applications. However, the effects of forming such mixtures on the resultant properties of the liquids are only beginning to be understood. Towards a more complete understanding of both the thermodynamics of mixing ILs and the effect of mixing these liquids on their structures and physicochemical properties, the spatial arrangement and free volume of IL mixtures containing the common [C4C1im]+ cation and different anions have been systematically explored using small angle X-ray scattering (SAXS), positron annihilation lifetime spectroscopy (PALS) and 129Xe NMR techniques. Anion size has the greatest effect on the spatial arrangement of the ILs and their mixtures in terms of the size of the non-polar domains and inter-ion distances. It was found that differences in coulombic attraction between oppositely charged ions arising from the distribution of charge density amongst the atoms of the anion also significantly influences these inter-ion distances. PALS and 129Xe NMR results pertaining to the free volume of these mixtures were found to strongly correlate with each other despite the vastly different timescales of these techniques. Furthermore, the excess free volumes calculated from each of these measurements were in excellent agreement with the excess volumes of mixing measured for the IL mixtures investigated. The correspondence of these techniques indicates that the static and dynamic free volume of these liquid mixtures are strongly linked. Consequently, fluxional processes such as hydrogen bonding do not significantly contribute to the free volumes of these liquids compared to the spatial arrangement of ions arising from their size, shape and coulombic attraction. Given the relationship between free volume and transport properties such as viscosity and conductivity, these results provide a link between the structures of IL mixtures, the thermodynamics of mixing and their physicochemical properties.

Dataset Information

Predicting Thermal Decomposition Temperature of Binary Imidazolium Ionic Liquid Mixtures from Molecular Structures.

Publications

Predicting Thermal Decomposition Temperature of Binary Imidazolium Ionic Liquid Mixtures from Molecular Structures.

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