Chemical and engineering thermodynamics

COSMOlogic GmbH & Co KG provides a unique solution to the thermodynamic property demands of the chemical engineer: COSMOtherm

COSMOtherm is able to compute all kinds of thermodynamical data relevant to chemical process engineering, chemical and environmental analytics and life science modelling.

In the prediction of thermodynamical data COSMOtherm is completely independent of any experimental data of the regarded compounds and of any group interaction parameters !

This is the fundamental advantage of COSMOtherm in comparison to group contribution methods (e.g. UNIFAC, ASOG) or other activity coefficient models (e.g. the NRTL model, Wilson or Margules equation) and equation of state models. The only input needed by COSMOtherm is a cheap quantumchemical COSMO-calculation of the regarded molecules (which has to be done only once per molecule or can be taken from COSMOlogic's database of common solvent molecules). The only other input needed is a small set of parameters which depend only on the quantumchemical calculation method (but not on any compound information!). Currently COSMOlogic offers parametrizations for the quantumchemical/density functional program packages DMOL³ and Turbomole, others (i.e. for semiempirical program MOPAC and for the quantumchemical program packages ORCA, GAMESS-US) are in preparation. For application examples, capabilities and features of COSMOtherm and for theory and background of the underlying COSMO-RS methodology, please confer the COSMOtherm page.

COSMOlogic GmbH & Co KG services and solutions:

• Consulting in computational chemistry and fluid phase thermodynamics
• Contract calculations in the context of COSMOtherm
• Contract research, development and programming in computational chemistry related areas
• General programming of interfaces and tools for chemistry and chemical engineering