COSMOtherm: Features and Fields of Application
COSMOtherm's is able to provide the following thermodynamic properties of pure compounds and arbitrary
mixtures of interest to the chemical engineer:
- Activity coefficient - Example Application
- Vapor-liquid-equilibria (VLE) - Example Application
- Liquid-liquid-equilibria (LLE)
- Solid-liquid-equilibria (SLE)
- Phase diagrams including azeotropes, miscibility gaps
- Distillation separability
- Solubility of gases, liquids and solids (also crystalline solids)
- Vapour pressures of pure compounds and mixtures
- Heat of vaporization
- Henry law coefficient
- Partition of a solute between two arbitrary solvents
- Heat of mixing (Excess enthalpies and free enthalpies of mixtures) - Example Application
- Reaction thermodynamics in solution
- Chemical potentials (partial free enthalpies)
- Chemical potential gradient with respect to temperature and mixture
- Pure compound density and viscosity
COSMOtherm's is generally applicable to a very wide variety of problems:
- Neutral compounds / Organic chemistry - Example Application
- Multi-conformational substances
- Isomeric effects as well as tautomeric and conformational differences are resolved by COSMOtherm - Example Application
- Experimentally unavailable intermediates
- Transition states
- Charged species, ions in solution and even melted salts ( Ionic Liquids | COSMOconf )
- pKA
- Salt effects
- Polymers (e.g. gas solubility in polymers, solubility of polymers in liquids, vapour pressure of polymers, oil swelling of polymers)
- Amorphous / complex phase partitioning and solubility
- Adsorption / Adhesion (e.g. charcoal, soap, amorphous polymers)
- Free energy of solvation of crystal surfaces
- Solubility in polymers
- General adsorption phenomena