KEMS9613 CH4: Conductor-like Screening Model for Real Solvents (COSMO-RS) (JSS31) (2 cr)
Conductor-like Screening Model for Real Solvents (COSMO-RS) combines quantum chemistry with statistical thermodynamics to calculate condensed-phase thermodynamic properties of organic (and inorganic) molecules. COSMO-RS can be used for example in liquid-liquid extraction calculations, to find activity coefficients of compounds in different mixtures or to calculate Henry’s law coefficients. The course includes an introduction to the COSMO-RS theory, but the focus is on learning to calculate the various properties starting from the quantum chemical calculations to create input files for the property calculations.
Students will learn basic principles of Conductor-like Screening Model for Real Solvents (COSMO-RS). After the course, students are able to calculate thermodynamic properties of organic molecules using COSMO-RS theory.
Description of prerequisites
Bachelor in a science field
Participation in teaching (2 cr)
Lectures, computer exercises. Mandatory class attendance.