This talk is to introduce BIOVIA COSMOtherm and its underlying theory to predict thermodynamic properties and its applications in industry and research.
This webinar offers a structured introduction to BIOVIA COSMOtherm and its underlying theory, COSMO-RS (Conductor-like Screening Model for Real Solvents), which allows for the prediction of thermodynamic properties based on quantum chemical input. First, we outline the key COSMO-RS concepts, such as how molecular surface polarization charge densities describe intermolecular interactions in liquids and mixtures.
Then, building on this foundation, the session offers a comprehensive overview of COSMOtherm’s core capabilities. These include predicting important liquid-phase properties, such as solubility, partition coefficients, vapor pressures, activity coefficients, and phase equilibria. We will also discuss its typical applications in industry and research, including formulation development, solvent screening, and environmental fate analysis.
To bridge the gap between theory and practice, the presentation concludes with a step-by-step walkthrough of a representative workflow. Starting from a molecular structure, we will demonstrate how to prepare quantum chemical input, generate COSMO files, and use these files within COSMOtherm to compute target properties. Throughout, we will provide practical tips and best practices to help users efficiently set up calculations and obtain reliable, meaningful results.
