Results 21 to 30 of about 553,645 (206)
Green Chemical Engineering, 2021 This work presents the development of molecular-based mathematical model for the prediction of CO2 solubility in deep eutectic solvents (DESs). First, a comprehensive database containing 1011 CO2 solubility data in various DESs at different temperatures ...
Jingwen Wang +5 more
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Technical note: Estimating aqueous solubilities and activity coefficients of mono- and α,ω-dicarboxylic acids using COSMOtherm [PDF]
Atmospheric Chemistry and Physics, 2020 We have used the COSMOtherm program to estimate activity coefficients and solubilities of mono- and α,ω-dicarboxylic acids and water in binary acid–water systems.
N. Hyttinen +5 more
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Use of COSMO‐RS for the prediction of adsorption equilibria [PDF]
AIChE Journal, 2002 AbstractThe novel method COSMO‐RS for the calculation of thermodynamic partition equilibria based on quantum chemical calculations is applied for the first time to the correlation and prediction of adsorption equilibria. In the limit of small adsorbate concentrations, very good predictions have been achieved for adsorption equilibria of activated ...
Mehler, C., Klamt, A., Peukert, W.
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Chlorine drying with hygroscopic ionic liquids
Green Energy & Environment, 2021 The chlorine (Cl2) drying technology using ionic liquids (ILs) as absorbents was proposed for the first time and systematically investigated from the molecular level scaled up to the industrial level.
Gangqiang Yu +5 more
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Prediction of aqueous solubility of drugs and pesticides with COSMO‐RS [PDF]
Journal of Computational Chemistry, 2001 AbstractThe COSMO‐RS method, originally developed for the prediction of liquid–liquid and liquid–vapor equilibrium constants based on quantum chemical calculations, has been extended to solid compounds by addition of a heuristic expression for the Gibbs free energy of fusion.
Andreas Klamt +4 more
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Foods, 2023 Grapevine canes are an important source of bioactive compounds, such as stilbenoids. This study aimed to evaluate an in silico method, based on the Conductor-like Screening Model for Real Solvents (COSMO-RS) to isolate stilbenoids from a grapevine cane ...
Mats Kiene +6 more
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Prediction of halocarbon thermodynamics with COSMO-RS [PDF]
Fluid Phase Equilibria, 2003 Abstract COSMO-RS, a general, efficient and easy-to-use methodology for the a priori prediction of thermodynamic data of liquids is applied to several halocarbon mixtures for which recent accurate experimental vapor–liquid- and liquid–liquid-equilibria data are available.
Eckert, Frank, Klamt, Andreas
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Using COSMO-RS to Predict Hansen Solubility Parameters
Industrial & Engineering Chemistry Research, 2022 Hansen solubility parameters (HSP) provide essential information on the nature of solvents, being a useful tool in their selection for product and process design.
José Pedro Wojeicchowski +5 more
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Neuromodulation: Technology at the Neural Interface, EarlyView., 2021 Abstract Background Posttraumatic stress disorder (PTSD) is associated with autonomic dysfunction as indicated by deficits in the sympathetic and parasympathetic nervous systems. These abnormalities are expressed as elevated heart rate and reduced heart rate variability (HRV), respectively.
Camila Cosmo +4 more
wiley +1 more source
Chemical Engineering Transactions, 2023 Predicting the interactions between solvent and solute molecules is one of the most prominent methods for the evaluation of separation performance.
Mohammed A. Al-Maari +2 more
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