COSMO-RS: fundamentals and applications in chemical engineering thermodynamics

Generally speaking, chemical engineers aim to develop and optimize processes, raw materials or complex ready-to-use formulations. Understanding the physico-chemical phenomena involved and modeling help them to carry out these tasks more quickly and efficiently.

Chemists and formulators are often confronted with liquids, as their fluidity facilitates their handling, transport and use. However, the intermolecular interactions that govern the macroscopic properties of liquids are complex and difficult to understand quantitatively. When it comes to choosing liquid raw materials and the processes for applying them, engineers still often proceed by trial and error. However, liquid modeling methods have made considerable progress in terms of their predictive power and range of application, and deserve to be more widely used in everyday industrial practice. To make the best use of these methods, engineers need to understand the principles, advantages and limitations of the many modeling tools at their disposal.

COSMO-RS "COnductor-like Screening MOdel for Realistic Solvation" is a theory aimed at predicting the physicochemical properties of pure liquids and mixtures on the basis of the molecular structure of the components, and equations combining the principles of quantum mechanics and statistical thermodynamics. The article [AF 6 713] focuses mainly on the computational methodology for obtaining COSMO surfaces and on the various implementations of COSMO-RS. The present article [J 2 114], complementary to [AF 6 713] , focuses on applications of the method and offers a broad overview of the properties predictable by COSMO-RS. The fundamental principles of the theory, as well as predictable properties, are presented, with an emphasis on making explicit the various parameters involved in the key equations. A third article [J 2 116]...