Evaluation of COSMO-RS for solid–liquid equilibria prediction of binary eutectic solvent systems

Prediction of Liquid-Liquid Equilibria of Binary Systems Containing Alcohols Using EoS-GE Models

Evaluation of COSMO-RS for the prediction of LLE and VLE of alcohols + ionic liquids

The huge number of possible combinations of binary mixtures of alcohols and ionic liquids (ILs) make the exhaustive measurement of all these ystems impracticable requiring the use of a predictive model for their study. In this work, the predictive capability of COSMO-RS, a model based n unimolecular quantum chemistry calculations, was evaluated for the description of the liquid–liquid equilibri...

COSMO-RS Prediction for Choline Chloride/Urea Based Deep Eutectic Solvent: Chemical Structure and Application as Agent for Natural Gas Dehydration

In recent years, green solvents named deep eutectic solvents (DESs) have been found to possess significant properties and to be applicable in several technologies. Choline chloride (ChCl) mixed with urea at a ratio of 1:2 and 80 °C was the first discovered DES. In this article, chemical structure and combination mechanism of ChCl: urea based DES were investigated. Moreover, the implementation o...

Solvent-screening and co-crystal screening for drug development with COSMO-RS

Bringing active pharmaceutical or agrochemical ingredients (APIs) in solution often is the most demanding step in pharmaceutical and agrochemical development. The COSMO-RS method, which has been originally developed by the author during his 12 years at Bayer, is a unique combination of quantum chemical information and liquid phase thermodynamics and currently is proven to be the most accurate m...

Distillation Simulation with Cosmo-rs

COSMO-RS is a novel and efficient method for the a-priori prediction of thermodynamic properties of mixtures. It is based on unimolecular quantum chemical calculations that provide the necessary information for the evaluation of molecular interactions in liquids. Thus, the method provides an alternative to group contribution methods such us UNIFAC for the true prediction of activity coefficient...