The virtual laboratory for properties prediction
Modern quasi-chemical models (like COSMO-SAC and COSMO-RS) are invaluable tools for a wide range of applications in chemistry, materials science, and drug discovery, enabling researchers to make informed decisions and explore novel chemical spaces. What’s New in JCOSMO v3.1.4: The…
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A deep understanding of the solute- deep eutectic solvent (DESs) interactions is required for an appropriate selection of DESs as absorption media in the extraction of binary mixtures. As a result, these studies are done to evaluate the values of…
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One of the suitable and convenient techniques in predicting the feasibility of an extracting solvent for liquid mixtures is to compare the selectivity and capacity of the components to be separated at infinite dilution. In this work, the separation parameters…
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Over the last decade, research on ionic liquids (ILs) has shown a significant increase, but phase equilibria data for many systems is still scarce. In this study, vapor–liquid equilibria was measured for water in four protic ionic liquids (PILs), namely:…
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We are delighted to share that our group’s research has been showcased on the back cover of the much-anticipated 6th edition of ‘The Properties of Gases and Liquids’. This edition is thoroughly revised, fully updated for the latest advances in…
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Pairwise interacting surface models, like COSMO-RS and COSMO-SAC, are getting popular in the prediction of activity coefficients when experimental data is scarce. In this work an alternative derivation of the COSMO-SAC model is presented and pair contact probabilities as well…
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This study compares the performance of COSMO-SAC-Phi (CSP) and other predictive models from literature when calculating the solubility for 2450 experimental data points with pressures ranging from 45 to 500 bar and temperatures varying from 298 to 473 K. For the…
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In this work, the COSMO-SAC-Phi equation of state [Fluid Phase Equilib. 488 (2019) 13–26] is refined by the introduction of a new equation to describe dispersive effects. The proposed modification is inspired by the well-known rules of consistency for α-functions, used in cubic…
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In this work, vapor–liquid and vapor–solid equilibrium pressure and enthalpies of amine hydrochlorides were determined using a thermogravimetric method. Ferrocene was used as the reference compound to determine the calibration constant k. Then, ammonium bromide, ammonium chloride and benzoic acid were…
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The knowledge about the solubility behavior of different biomolecules can be of interest to the pharmaceutical, chemical, and food industries. In this work, the designer solvents were evaluated as additives to aqueous media to enhance the solubility of hydrophobic biomolecules,…
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