Screening Deep Eutectic Solvents for CO2 Capture With COSMO-RS [PDF]
Frontiers in Chemistry, 2020 In this work, 502 experimental data for CO2 solubilities and 132 for Henry's constants of CO2 in DESs were comprehensively summarized from literatures and used for further verification and development of COSMO-RS. Large systematic deviations of 62. 2, 59.
Yanrong Liu +2 more
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Predicting pKa for proteins using COSMO-RS [PDF]
PeerJ, 2013 We have used the COSMO-RS implicit solvation method to calculate the equilibrium constants, pKa, for deprotonation of the acidic residues of the ovomucoid inhibitor protein, OMTKY3. The root mean square error for comparison with experimental data is only
Martin Peter Andersson +2 more
doaj +8 more sources
Parameterization of COSMO-RS model for ionic liquids
Green Energy and Environment, 2018 The adjustable parameters in the popular conductor-like screening model for real solvents (COSMO-RS) within the Amsterdam density functional (ADF) framework have been re-optimized to fit for the systems containing ionic liquids (ILs).
Chengna Dai +2 more
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COSMO-RS for aqueous solvation and interfaces [PDF]
Fluid Phase Equilibria, 2016 Abstract The quantum chemically based conductor-like screening model for realistic solvation COSMO-RS is a rather general method for predicting the chemical potentials – and thus the activity coefficients – of almost arbitrary molecules in almost any dense pure or mixed liquid.
Andreas Klamt
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Evaluation of COSMO-RS for solid–liquid equilibria prediction of binary eutectic solvent systems
Green Energy and Environment, 2021 For the design of eutectic solvents (ESs, usually also known as deep eutectic solvents), the prediction of the solid–liquid equilibria (SLE) between candidate components is of primary relevance.
Zhen Song, Kai Sundmacher
exaly +5 more sources
Application of COSMO-RS-DARE as a Tool for Testing Consistency of Solubility Data: Case of Coumarin in Neat Alcohols [PDF]
Molecules, 2022 Coumarin is a naturally occurring lactone-type benzopyrone with various applications in the pharmaceutical, food, perfume, and cosmetics industries. This hydrophobic compound is poorly soluble in water but dissolves well in protic organic solvents such ...
Piotr Cysewski +2 more
doaj +2 more sources
Predicting the solubility of CO2 and N2 in ionic liquids based on COSMO-RS and machine learning [PDF]
Frontiers in ChemistryAs ionic liquids (ILs) continue to be prepared, there is a growing need to develop theoretical methods for predicting the properties of ILs, such as gas solubility.
Hongling Qin +10 more
doaj +2 more sources
COSMO-RS Based Prediction for Alpha-Linolenic Acid (ALA) Extraction from Microalgae Biomass Using Room Temperature Ionic Liquids (RTILs) [PDF]
Marine Drugs, 2020 One of the essential fatty acids with therapeutic impacts on human health is known to be omega-3 polyunsaturated fatty acids (PUFA). More lately, ionic liquids (ILs) have received significant attention among scientists in overcoming the disadvantages of ...
Shiva Rezaei Motlagh +5 more
doaj +2 more sources
COSMO-based models for predicting the gas solubility in polymers
Green Energy and Environment, 2021 We like to highlight the extension of COSMO-based models (COSMO RS-FV and COSMO SAC-FV) to the prediction of gas solubility in polymers, including polymerized ionic liquids (PILs) for the first time. To verify the applicability of COSMO-based models, the
Ruisong Zhu, Zhigang Lei
exaly +3 more sources
When Does Machine Learning Add Value over Theory? Predicting API Solubility in Binary Mixtures with COSMO-RS and DOOIT2 Across Diverse and Homogeneous Systems [PDF]
MoleculesPredicting the solubility of active pharmaceutical ingredients (APIs) in binary aqueous-organic mixtures is critical for formulation design, yet remains challenging.
Maciej Przybyłek +3 more
doaj +2 more sources