Solvation free energy and solubility of acetaminophen and ibuprofen in supercritical carbon dioxide: Impact of the solvent model

Approaches for Calculating Solvation Free Energies and Enthalpies Demonstrated with an Update of the FreeSolv Database

“…67–70 Relative solubilities of a given chemical species between different solvents can also be assessed with these calculations. 24,71 Henry’s law solubility constants 72,73 and solubilities in supercritical fluids 74 can also be predicted using solvation free energies.…”

Study of Solubility in Supercritical Fluids: Thermodynamic Concepts and Measurement Methods - A Review

“…A comparison between their simulated results and experimental data is presented in Table (2). Based on the results obtained by Noroozi et al (2016), molecular dynamics simulation has a good level of accuracy in predicting solubility in supercritical fluids, which makes it a powerful tool in this field.…”

“…Many researchers have conducted various studies in the field of solubility (Cheng et al, 2012;Nayeem and Deep, 2010;Li et al, 2014;Yuan et al, 2010;Favero and Skaf, 2005;Noroozi et al, 2016). In addition, phase behavior was comprehensively studied by Eslami et al (2009), Feng et al (2014, and other researchers (Skarmoutsos et al, 2005;López-Rendón and Alejandre, 2008;Köddermann et al, 2011;Köster et al, 2012;Chaban, 2016;Wang et al, 2016).…”

Modeling Solvation in Supercritical CO2

“…Advanced techniques based on MD simulations have been developed in the past years to provide reliable data to be compared with experiments. [90][91][92][93][94][95][96][97] MD and Monte Carlo simulationso ft he extraction process have also been performed. [98][99][100][101][102] Finally,afew theoretical studies on reactivity by means of continuumm odels [103,104] and of reactiveM onte Carlo schemes [105,106] have been performed to study the mechanismsa nd kineticso fc hemical reactions in scCO 2 ,o ne of the most challenging problems in the fieldt hat still remainsl argely unaddressed.…”