Group contribution and atomic contribution models for the prediction of various physical properties of deep eutectic solvents

Abstract

The urgency of advancing green chemistry from labs and computers into the industries is well-known. The Deep Eutectic Solvents (DESs) are a promising category of novel green solvents which simultaneously have the best advantages of liquids and solids. Furthermore, they can be designed or engineered to have the characteristics desired for a given application. However, since they are rather new, there are no general models available to predict the properties of DESs without requiring other properties as input. This is particularly a setback when screening is required for feasibility studies, since a vast number of DESs are envisioned. For the first time, this study presents five group contribution (GC) and five atomic contribution (AC) models for densities, refractive indices, heat capacities, speeds of sound, and surface tensions of DESs. The models, developed using the most up-to-date databank of various types of DESs, simply decompose the molecular structure into a number of predefined groups or atoms. The resulting AARD% of densities, refractive indices, heat capacities, speeds of sound and surface tensions were, respectively, 1.44, 0.37, 3.26, 1.62, and 7.59% for the GC models, and 2.49, 1.03, 9.93, 4.52 and 7.80% for the AC models. Perhaps, even more importantly for designer solvents, is the predictive capability of the models, which was also shown to be highly reliable. Accordingly, very simple, yet highly accurate models are provided that are global for DESs and needless of any physical property information, making them useful predictive tools for a category of green solvents, which is only starting to show its potentials in green technology.

Viscosity Investigations on the Binary Systems of (1 ChCl:2 Ethylene Glycol) DES and Methanol or Ethanol

“…A DES is actually an associating mixture of at least two components consisting of a hydrogen bond acceptor (HBA) and a hydrogen bond donor (HBD), while an IL is a pure component involving ionic interactions between its constituent cations and anions. In this manner, they are theoretically quite different green solvents, having some similarities in their general behavior [12].…”

Simulation of deep eutectic solvents: Progress to promises

“…This highlights the need for systematic studies of DESs to improve their fundamental understanding and to ultimately create predictive models. 64 As such, the present review will primarily focus on computational efforts aimed at providing predictions and insight into the structure-property relationship of Type III DESs.…”

“…However, optimizing DES mixtures towards a specific application can become quickly overwhelming when using an uneducated trial‐and‐error approach that may easily override any potential advantages provided by the solvent. This highlights the need for systematic studies of DESs to improve their fundamental understanding and to ultimately create predictive models 64 . As such, the present review will primarily focus on computational efforts aimed at providing predictions and insight into the structure–property relationship of Type III DESs.…”

Martini 3 Coarse-Grained Model for Type III Deep Eutectic Solvents: Thermodynamic, Structural, and Extraction Properties

“…19,20 This has prompted the use of theoretical and computational methods in studying the properties and predicting new possible DESs. These methods include, but are not limited to, molecular dynamics simulations, 21−26 classical thermodynamic models such as group contribution methods, 19,27,28 and quantum chemical calculations. 29−32 While some group contribution methods (COSMO-RS, UNIFAC, and others) are being used to predict properties of possible new DESs, a significant portion of publications related to these methods focus on correlating experimental data from type III DESs.…”

“…Although the total number of possible DESs is unknowable, and will likely to remain so until the community has come to an agreement on how to classify a solvent as a DES, current works have demonstrated that the growing amount of existing DESs is causing a comprehensive experimental mapping of their properties and behavior to be less and less feasible. , This has prompted the use of theoretical and computational methods in studying the properties and predicting new possible DESs. These methods include, but are not limited to, molecular dynamics simulations, − classical thermodynamic models such as group contribution methods, ,, and quantum chemical calculations. − While some group contribution methods (COSMO-RS, UNIFAC, and others) are being used to predict properties of possible new DESs, a significant portion of publications related to these methods focus on correlating experimental data from type III DESs …”