CO2-Expanded Alkyl Lactates: A Physicochemical and Molecular Modeling Study

Abstract

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CO2-Expanded Alkyl Acetates: Physicochemical and Molecular Modeling Study and Applications in Chemical Processes

“…This behavior observed concerning density and expansion can be explained by an increase in free volume observed in GXLs that has been attributed to the intermolecular spaces of the solvent that can host the CO 2 to some extent ( x CO 2 ≈ 0.7), increasing the density of the mixture; after this point, interstices between solvent molecules cannot receive any more CO 2 , and thus the mixture experiences a rapid volume expansion. , The amount of CO 2 that the system can accommodate highly depends on temperature, as the gas solubility decreases and the molecular mobility increases.…”

“…For GXLs, the Kamlet–Taft parameters (KT) ,− present great interest to give an idea of the acidity (α, ability to donate a proton in a solvent–solute hydrogen bond), the basicity (β, ability to accept a proton in a solvent–solute hydrogen bonding), and the dipolarizability (π*, ability to stabilize a charge or dipole) of the expanded phase. These parameters had been used previously to study solvent effects in other GXLs. ,,− …”

Modulating Biocatalytic Activity toward Sterically Bulky Substrates in CO2-Expanded Biobased Liquids by Tuning the Physicochemical Properties

“…Calculations were performed with the EOS supercalculator of CALMIP. Even if experimental data concerning density and viscosity of CO 2 -expanded MeTHF cannot be found in the literature, the MD method used in this study has been successfully used to predict these properties in other CO 2 -expanded solvents with errors inferior to 5% …”

“…Therefore, classical CXLs cannot be adequately satisfactory as green solvents. An alternative way out is to replace the conventional harmful organic solvents with environmentally friendly biobased liquids. − Previously we reported CXLs using biobased liquids such as 2-methyltetrahydrofuran (MeTHF) as reaction media for Candida anctarctica lipase B (Novozym 435, CALB) to effectively catalyze kinetic resolution of various sec -alcohols . MeTHF, which can be derived from lignocellulosic biomass, has recently gained much interest as a promising and an emerging biobased solvent for various synthesis applications − including biocatalysis. , However, as there has been no studies on the solvent properties of CO 2 -expanded MeTHF reported, the biocatalytic behavior in this novel medium has not yet been addressed …”

Systematic approach for wettability prediction using molecular dynamics simulations

“…It has the advantage of making predictions as functions of pressure and temperature, and can deal with complex mixtures. [50][51][52] MD has proven a convenient tool for the calculation of solubility parameters for pharmaceutical products, 53 solvents, 54 CO 2 -expanded mixtures, 55 non-ionic surfactants, 54 ionic liquids, 56 and polymers, 36,[57][58][59] but its use for wettability-related applications has been largely unexplored.…”