A predictive quantitative structure–property relationship for glass transition temperature of 1,3-dialkyl imidazolium ionic liquids

Mousavi-Safavi, Seyed Mahmoud; Gharagheizi, Farhad; Mirkhani, Seyyed Alireza; Âkbari, Jafar

doi:10.1007/s10973-012-2207-8

Cited by 25 publications

(8 citation statements)

References 91 publications

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“…QSPR can predict the melting point, heat capacity, viscosity, density, surface tension, glass transition temperature, and toxicity . New QSPR models have been proposed using the linear and nonlinear algorithms to predict the toxicity of ILs.…”

Section: Process Scale Design For Ils Applicationsmentioning

confidence: 99%

Multiscale Studies on Ionic Liquids

et al. 2017

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Ionic liquids (ILs) offer a wide range of promising applications because of their much enhanced properties. However, further development of such materials depends on the fundamental understanding of their hierarchical structures and behaviors, which requires multiscale strategies to provide coupling among various length scales. In this review, we first introduce the structures and properties of these typical ILs. Then, we introduce the multiscale modeling methods that have been applied to the ILs, covering from molecular scale (QM/MM), to mesoscale (CG, DPD), to macroscale (CFD for unit scale and thermodynamics COSMO-RS model and environmental assessment GD method for process scale). In the following section, we discuss in some detail their applications to the four scales of ILs, including molecular scale structures, mesoscale aggregates and dynamics, and unit scale reactor design and process design and optimization of typical IL applications. Finally, we address the concluding remarks of multiscale strategies in the understanding and predictive capabilities of ILs. The present review aims to summarize the recent advances in the fundamental and application understanding of ILs.

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Section: Process Scale Design For Ils Applicationsmentioning

confidence: 99%

Multiscale Studies on Ionic Liquids

et al. 2017

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“…Most of the experimental and modeling studies have been focused on the imidazolium based ILs . Although synthesis of chloride and bis(trifluoromethanesulfonyl)imide based ionic liquids has been reported by many researchers, useful data on the physical and thermodynamic properties are limited.…”

Section: Introductionmentioning

confidence: 99%

Physicochemical Properties of Long Chain Alkylated Imidazolium Based Chloride and Bis(trifluoromethanesulfonyl)imide Ionic Liquids

Hazrati

Abdouss

Beigi³

et al. 2017

J. Chem. Eng. Data

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In this research synthesis, purification and characterization of six long-chain imidazolium based ionic liquids (ILs) including C 10 , C 12 , and C 14 alkyl chain with chloride and NTf 2 anions was investigated. All of these studied ILs were characterized using NMR, CHNSO, and DSC, and some impurities such as water, chloride, and metal contents were reported. The temperature dependence of some physicochemical properties such as density, dynamic and kinematic viscosity, refractive index, surface tension, and thermal stability of the synthesized ILs were also studied in the range 283.15 to 363.15 K, and the results were compared with those from the literature. Moreover, using the measured data, the thermal expansion coefficient and molar polarizability of the ILs were calculated. On the other hand the effects of alkyl chain length and anion were explained. The results revealed that although the refractive indices and viscosities increased as alkyl chain length increased, the density and surface tension results were reciprocally decreased. Besides, the results suggest that the synthesized ILs were the best choice as fuel additives.

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“…In the original work, Lusvardi et al created a theoretical structure descriptor (F net ) and predicted properties like T g and the chemical stability of phosphosilicate glasses. 31 It has then been used in predicting various properties of untested materials, [32][33][34] which include the physical, chemical, and biological properties. [35][36][37] For example, Lu et al and Du et al used the QSPR method to study the borosilicate glasses and found that the descriptor created from the cation-oxygen single-bond strength has a linear relationship with the initial dissolution rate.…”

Section: Introductionmentioning

confidence: 99%

Effect of Al₂O₃ on the structure–property relationship of sodium aluminophosphate glasses: A combined study of experiments, MD simulations, and QSPR analysis

et al. 2023

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Aluminophosphate glasses have found wide applications in various fields, such as biomedical materials, optical components, sealing materials, and nuclear waste forms. In spite of their well‐investigated short‐range ordered structures, the relationship between the properties and the medium‐range structural features is far from being understood. In this paper, atomistic structures of sodium aluminophosphate (SAP) glasses were reproduced by molecular dynamics simulations. In addition, experimental methods, including Raman, differential scanning calorimetry, and synchrotron X‐ray total scattering, have been applied to characterize the structures of these glasses, together with the measurements of various glass properties, such as the density, glass transition temperature (Tg), coefficient of thermal expansion (CTE), and hardness. Moreover, the quantitative structure–property relationship (QSPR) analysis was performed to correlate the simulated glass structures with the experimentally measured properties. The simulation results reveal that the P–O–P linkages in the glass network are gradually replaced by the P–O–Al linkages with additional alumina to the compositions, which contributes to the property changes of the SAP glass systems. Meanwhile, the long chains in the SAP glasses tend to form ring structures, and the primitive rings are concentrated in the range between 4‐ and 20‐membered rings. Furthermore, QSPR analysis shows that the simulated structures have good correlations with the experimental properties, and the established structure–property model is promising in predicting certain properties of aluminophosphate glass systems.

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A predictive quantitative structure–property relationship for glass transition temperature of 1,3-dialkyl imidazolium ionic liquids

Cited by 25 publications

References 91 publications

Multiscale Studies on Ionic Liquids

Multiscale Studies on Ionic Liquids

Physicochemical Properties of Long Chain Alkylated Imidazolium Based Chloride and Bis(trifluoromethanesulfonyl)imide Ionic Liquids

Effect of Al₂O₃ on the structure–property relationship of sodium aluminophosphate glasses: A combined study of experiments, MD simulations, and QSPR analysis

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A predictive quantitative structure–property relationship for glass transition temperature of 1,3-dialkyl imidazolium ionic liquids

Cited by 25 publications

References 91 publications

Multiscale Studies on Ionic Liquids

Multiscale Studies on Ionic Liquids

Physicochemical Properties of Long Chain Alkylated Imidazolium Based Chloride and Bis(trifluoromethanesulfonyl)imide Ionic Liquids

Effect of Al2O3 on the structure–property relationship of sodium aluminophosphate glasses: A combined study of experiments, MD simulations, and QSPR analysis

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Effect of Al₂O₃ on the structure–property relationship of sodium aluminophosphate glasses: A combined study of experiments, MD simulations, and QSPR analysis