Ab initio prediction of structuring/mesoscale inhomogeneities in surfactant-free microemulsions and hydrogen-bonding-free microemulsions

Abstract

Prediction of microemulsion-like structuring in surfactant-free and hydrogen-bonding-free systems.

Using Microemulsions: Formulation Based on Knowledge of Their Mesostructure

“…The structural properties of surfactant-free microemulsions recently have also been described by the COSMO model that takes into account the influence of the H-bond donor and the acceptor functionalities. Such modeling then allows to account well for the experimental observations but also indicated very low energies of ∼0.2 kJ/mol being involved in the formation of aggregates . Finally, it seems that the presence of water is not necessary to form ultraflexible microemulsions UFME; it has been demonstrated experimentally that nanoclustering is also present in the surfactant-free and water-free “green” deep eutectic solvent based system: tetrahydrofurfuryl alcohol/diethyl adipate. , To the best of our knowledge, it is not known if heavily used hydrotropic electrolytes such as sodium tosylate and salicylate form swollen micelles, microemulsions, or have a high solubilization power for molecules of log (p) between 2 and 5 because of preferential adsorption from multicomponent “bulk” solvents.…”

“…demonstrated water/ethanol/ethyl acetate efficient extraction and separation of lipids 430 unclear since no UFME detected by scattering in the EA-rich corner 430 water/2-propanol/toluene conductivity only 428 presence of progressive aggregation or UFME unclear, since no scattering, solubility or centrifuge experiments reported water/tert-butyl alcohol/propylene glycol initially heat capacity anomaly, 431 then phase diagrams and mass spectrometry 432,433 dominant effect of contaminants such as propylene demonstrated, 434 well for the experimental observations but also indicated very low energies of ∼0.2 kJ/mol being involved in the formation of aggregates. 438 Finally, it seems that the presence of water is not necessary to form ultraflexible microemulsions UFME; it has been demonstrated experimentally that nanoclustering is also present in the surfactant-free and water-free "green" deep eutectic solvent based system: tetrahydrofurfuryl alcohol/ diethyl adipate. 396,439 To the best of our knowledge, it is not known if heavily used hydrotropic electrolytes such as sodium tosylate and salicylate form swollen micelles, microemulsions, or have a high solubilization power for molecules of log(p) between 2 and 5 because of preferential adsorption from multicomponent "bulk" solvents.…”

COSMOplex: self-consistent simulation of self-organizing inhomogeneous systems based on COSMO-RS

“…Overall, COSMOplex enables many simulation applications of self-organizing systems at significantly lower computational costs and -at the same time -potentially achieving better agreement with experiments due to its sound quantum chemical and statistical thermodynamic fundamentals. These potential applications include -to mention just a few examples -the direct physical prediction of complex so-called fish diagrams for microemulsion systems, microemulsion systems formed by hydrotropes, 60 the temperature or salt concentration dependence of surfactant properties, or even the fast self-consistent generation of biomembrane systems, for example to investigate the effect of penetration enhancers in human skin. 61 Furthermore, COSMOplex has still considerable potential for tuning its performance.…”

Recent advances in hydrotropic solvent systems for lignocellulosic biomass utilization

“…The affinity of a hydrotrope to the water-rich and oil phases can be measured with the infinite dilution in equilibrium. 73 The interfacial tension disappears at a critical point because the amphiphilic structure of hydrotropes acts as a co-solvent at that point, following the decrease in the interfacial tension caused by adsorption at the oil/water interface. For example, when comparing two hydrotropes, tert -butanol (TBA) and 2-butoxyethanol (BEG) in a water-toluene system, TBA showed higher toluene phase separation than BEG.…”