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