2021
DOI: 10.1021/acs.iecr.1c00956
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The Polar Cosolvent Effect on Caffeine Solvation in Supercritical CO2–Ethanol Mixtures: A Molecular Modeling Approach

Abstract: The effect of the addition of a small amount of ethanol cosolvent in supercritical CO2 on the solvation structure and dynamics of caffeine in a mixed supercritical solvent has been investigated using a systematic multiscale molecular modeling approach. An effective interaction potential model has been employed for caffeine, using the intramolecular geometry and charge distribution from quantum chemical calculations performed in the present treatment and adopting well-established Lennard-Jones parameters from t… Show more

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Cited by 13 publications
(2 citation statements)
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“…Consequently, the quality of simulations targeting systems that were not considered during the parametrization becomes quite satisfactory, with the OPLS force field being considered to model successfully different organic solutes. For instance, Skarmoutsos et al [25] studied the solvation and diffusion of caffeine in supercritical (SC) mixtures of CO 2 and ethanol using the OPLS and EPM2 force fields; Vaz et al…”
Section: Introductionmentioning
confidence: 99%
“…Consequently, the quality of simulations targeting systems that were not considered during the parametrization becomes quite satisfactory, with the OPLS force field being considered to model successfully different organic solutes. For instance, Skarmoutsos et al [25] studied the solvation and diffusion of caffeine in supercritical (SC) mixtures of CO 2 and ethanol using the OPLS and EPM2 force fields; Vaz et al…”
Section: Introductionmentioning
confidence: 99%
“…Furthermore, earlier studies and MD simulations demonstrated that the strong HB interaction between ILs and solutes was critical in medication extraction and dissolution. 21,53,54 As a result, in order to interact strongly with CPT's hydroxyl proton as an ideal IL for solvation, its anion, as a HB acceptor, should have a high HB acceptance.…”
Section: Hydrogen Bond Propertiesmentioning
confidence: 99%