Development of quantitative structure-property relationship to predict the viscosity of deep eutectic solvent for CO2 capture using molecular descriptor

Mechanism Study of Imidazole-Type Deep Eutectic Solvents for Efficient Absorption of CO2

“…After the absorption of CO 2 , a new peak appeared at the chemical shift of 5.94 ppm, which was due to the protonation of NH on the imidazole ring to form NH 2 . 13 C NMR shows that two new peaks appeared after CO 2 absorption,162 ppm from the carbon peak on carbamate (−NHCOO) and 42.71 ppm from carbon on −CH 2 −NH, that is, −NHCOO is formed, consistent with the literature. 40,41 The peak at 41.25 ppm was due to the formation of −NHCOO resulting in the splitting of −CH 2 .…”

“…DES refers to a two or three-component eutectic mixture with a solidification point significantly lower than the melting point of the pure substances of each component, generally below −38–150 °C. − Because of their properties similar to those of ILs, such as low vapor pressure, good stability, and wide liquid range, they are called ILs analogues. , In addition to the advantages of ILs, many DES production materials are natural from economic and environmental perspectives. It has the advantages of low cost, low toxicity, easy synthesis, no purification, structural tenability, and good biodegradability.…”

An Overview of Computer‐aided Molecular and Process Design

“…Boiling point Wang et al [62] Wang et al [53] Vapor pressure Lin et al [52] Wang et al [53] Nakajoh et al [63] Shimoyama et al [64] Eckert et al [65] Klamt et al [66] Water solubility Klamt et al [67] Puzyn et al [68] Schro ¨der et al [69] Oleszek et al [70] Kholod et al [71] Partition coefficient Buggert et al [72] Klamt et al [73] Wille et al [74] Dissociation constant Eckert and Klamt [75] Klamt et al [76] Reaction kinetics Zhou et al [77] Liu et al [78] Austin et al [79] Gertig et al [80] Zhang et al [81] Lubricity Weinebeck et al [82] Masuch et al [83] Melting point Preiss et al [84] Preiss et al [85] Heat capacity Zhao et al [86] Jacquemin et al [87] Dai et al [88] Density Palomar et al [89] Surface tension Kondor et al [90] Ja ´rva ´s et al [91] Gaudin [92] Goussard et al [93] Viscosity Alcalde et al [94] Kurnia et al [95] Zhao et al [96]…”

Density and Viscosity Modeling of Three Deep Eutectic Solvents Using a Volume-Shifted Cubic Equation of State Coupled with the Friction Theory

“…As in the case of density, there exist several empirical viscosity correlations for a quite number of DESs that are temperature-dependent and allow to vary the molar ratios of the DES constituents; − however, all these correlations apply only at atmospheric pressure. Other approaches of the stochastic type for correlating or predicting the viscosity of DESs at 1 bar include the use of (1) a group-contribution method, (2) an artificial neural network, and (3) a quantitative structure–property relationship . Regarding the existence of viscosity models for DESs with more theoretical basis, as a matter of fact, the very same authors who modeled DES densities using the complex EoS of the SAFT type, namely, Lloret et al, Haghbaksh et al, , and Crespo et al, they also coupled these EoSs to well-known viscosity theories that rely on accurate density data for good performance.…”

“…Other approaches of the stochastic type for correlating or predicting the viscosity of DESs at 1 bar include the use of (1) a groupcontribution method, 19 (2) an artificial neural network, 20 and (3) a quantitative structure−property relationship. 21 Regarding the existence of viscosity models for DESs with more theoretical basis, as a matter of fact, the very same authors who modeled DES densities using the complex EoS of the SAFT type, namely, Lloret et al, 13 Haghbaksh et al, 14,15 and Crespo et al, 7 they also coupled these EoSs to well-known viscosity theories that rely on accurate density data for good performance. In this context, Haghbaksh et al 14 used the original form of the friction theory 22 whereas Lloret et al, 13 Haghbaksh et al, 15 and Crespo et al 7 used the free-volume theory as modified by Allal et al 23 to represent the viscosity data of practically the same DES they considered during their density modelings.…”