COSMO-RS prediction and validation of gingerol and shogaol extraction from Zingiber officinale var. rubrum using natural deep eutectic solvents [PDF]
Scientific ReportsThis work examined the efficacy of Natural Deep Eutectic Solvents (NADES), consisting of choline chloride, betaine, and L-carnitine as hydrogen bond donors (HBD) and various acids (citric, malic, lactic, tartaric, and oxalic acids) as hydrogen bond ...
Yulianita +6 more
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Molecular dynamics and COSMO-RS model of menthol–fatty acid deep eutectic solvents: thermodynamic, structural, and dynamics insights [PDF]
Scientific ReportsDeep eutectic solvents (DESs) have emerged as sustainable alternatives to conventional solvents; however, our molecular-scale understanding of their intrinsic properties remains limited.
Mitra Dabbagh Hosseini Pour +3 more
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Prediction of Potential Ionic Liquids (ILs) for the Solid–Liquid Extraction of Docosahexaenoic Acid (DHA) from Microalgae Using COSMO-RS Screening Model [PDF]
Biomolecules, 2020 This study performs a screening of potential Ionic Liquids (ILs) for the extraction of Docosahexaenoic Acid (DHA) compounds by the calculation of capacity values.
Shiva Rezaei Motlagh +6 more
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A Method of Calculating the Kamlet–Abboud–Taft Solvatochromic Parameters Using COSMO-RS [PDF]
Molecules, 2019 There is demand for safer and bio-based solvents, brought on by legislation and sustainability objectives. The prediction of physical properties is highly desirable to help design new molecules.
James Sherwood +3 more
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Validation of the COSMO-RS electrostatics by Monte-Carlo simulations [PDF]
Fluid Phase Equilibria, 2007 Abstract The conductor-like screening model for real solvents (COSMO-RS) meanwhile is widely accepted as a novel and efficient tool for the predictive simulation of fluid phase thermodynamics based on quantum chemical calculations for the individual compounds.
Klamt, Andreas, Leonhard, Kai
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COSMO-RS: An Alternative to Simulation for Calculating Thermodynamic Properties of Liquid Mixtures [PDF]
Annual Review of Chemical and Biomolecular Engineering, 2010 The conductor-like screening model for realistic solvation (COSMO-RS) method has been established as a novel way to predict thermophysical data for liquid systems and has become a frequently used alternative to force field–based molecular simulation methods on one side and group contribution methods on the other.
Klamt, Andreas +2 more
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Estimating aqueous solubility and hygroscopicity of amino acid particles with COSMOtherm [PDF]
Communications ChemistryAmino acids are the primary form of nitrogen in atmospheric aerosol particles. Understanding their aqueous solubility and hygroscopicity is essential for examining their interaction with water vapor and their role in regulating the atmosphere-biosphere ...
Zijun Li, Siddharth Iyer, Noora Hyttinen
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Screening of Metal Chloride Anion-based Ionic Liquids for Direct Conversion of Hydrogen Sulfide by COSMO-RS [PDF]
E3S Web of Conferences, 2021 In order to identify the best possible reaction media for performing H2S conversion, a total number of 300 different ILs from a combination of 20 cations and 15 anions were screened via COSMO-RS model simulations.
Aminuddin Muhammad Syahir +3 more
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Ionic liquids/deep eutectic solvents for CO2 capture: Reviewing and evaluating
Green Energy & Environment, 2021 The CO2 solubilities (including CO2 Henry's constant) in physical- and chemical-based ILs/DESs and the COSMO-RS models describing these properties were comprehensively collected and summarized. The summarized results indicate that chemical-based ILs/DESs
Yanrong Liu +9 more
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Prediction of acidity in acetonitrile solution with COSMO‐RS [PDF]
Journal of Computational Chemistry, 2008 AbstractThe COSMO‐RS method, a combination of the quantum chemical dielectric continuum solvation model COSMO with a statistical thermodynamics treatment for realistic solvation simulations, has been used for the prediction of pKa values in acetonitrile.
Frank Eckert +5 more
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