Solvation Chemistry
When you simulate chemical processes in the fluid phase, you want a universal solution with high predictivity. We provide solutions based on quantum chemistry and thermodynamics, which are the most advanced and most predictive tools currently available.
Benefits
- Scientific foundation combining quantum chemistry and thermodynamics.
- Solutions are reliable and predictive into new unknown areas.
- Very broad range of applications, properties and solutions.
Solvation Chemistry solutions are based on COSMO-RS theory. COSMO-RS is an algorithm that calculates the chemical potential differences of molecules in liquids. This chemical potential difference will be transformed into properties such as solubilities, activities or vapor pressures. The main advantage of COSMO-RS is that it uses quantum chemically (i.e. first principles) generated charge density surfaces to describe each molecule and its interactions with other molecules. It is thus applicable without group parameters or any system-specific adjustments, and automatically incorporates electronic group effects such as inductive and mesomeric influences on the polarity as well as intramolecular interactions such as hydrogen bonding. Moreover, COSMO-RS is about a factor of 1000 or more times faster than simulation methods based on molecular dynamics.
BIOVIA COSMOtherm is the most advanced COSMO-RS implementation currently available. Developed by the original inventors of the COSMO-RS theory. In addition, COSMO-RS solutions to more specialized problems such as surfactant solutions and membrane partition BIOVIA COSMOplex&perm are available.
The quantum chemical charge density descriptors used by COSMOtherm are provided by quantum chemistry. The recommended best quality predictive solutions are achieved by a combination of COSMOtherm with the Turbomole quantum chemistry suite, and the BIOVIA COSMOconf molecular conformation generator, which both can be used from the COSMOtherm graphical user interface in an integrated workflow. As alternative DMOL3 from BIOVIA Materials Studio can be used for the quantum chemistry part. Besides the quantum chemistry packages, BIOVIA COSMObase vast database base of precomputed compounds with conformations optimized for the usage within BIOVIA COSMOtherm is available.
Altogether COSMO-RS Solvation Chemistry provides you with a versatile and comprehensive toolbox for the modelling and prediction of fluid phase properties providing solutions for:
- solubility
- partition and separation
- vapor pressure
- phase diagrams
- chemical reactions and chemical kinetics
- pKa
- environmental properties
- surfactant solutions and inhomogeneous phases
- and many more …
Key Features
COSMO-RS Solvation Chemistry simulations enable chemical engineers, chemists, formulation engineers and materials scientists to research and develop new solutions faster and more efficiently than with test and experimentation alone, thus accelerating innovation and reducing costs.
COSMO-RS Solvation Chemistry simulations are based on a sound scientific theory, which ensures robust and reliable predictions over the whole range of chemistry in the liquid state. The first principle approach allows for predictions of new, not yet synthesized compounds, reaching beyond the known chemical space.
BIOVIA’s Solvation Chemistry staff consist of the original inventors of COSMO-RS, assuring timely support and prime expertise to help solve even the most challenging problems in solution thermodynamics.
All Solvation Chemistry solutions include graphical user interfaces that allow for the simple and fast production of reliable results even if the researcher is not an expert in quantum chemistry or thermodynamics.
Unique features:
- Science based first principles approach
- Combined strength of quantum chemistry & thermodynamics
- No or little system-specific calibration
- Predictive into new areas of chemistry
- A broad range of properties and fields of application
- For beginners and experts
- Qualified technical and scientific support
| Modules | Function |
|---|---|
| COSMOtherm | Based on COSMO-RS theory, all thermodynamic data related to chemical engineering, chemical and environmental analysis and life science modeling can be calculated by calling the calculation results of quantum chemistry or COSMObase database. |
| COSMOmic | Predict the properties of solutes (which can be ions) in colloids and biofilms. |
| COSMOperm | A tool specifically designed to predict film permeability. |
| COSMOplex | It is suitable for predicting the properties of complex self-organized heterogeneous systems. |
| COSMObase | A database of 13,157 compounds and more than 53,000 conformational isomers. |
| COSMObaselL | Ionic liquid database with 421 cations and 109 anions. |
| COSMObaseFF | Contains a database of more than 2000 flavors and fragrances. |
| COSMOquick | The σ-profile required for COSMOtherm calculations can be generated without expensive quantification, and solubility prediction, solvent and eutectic screening can be performed quickly and accurately. |
| COSMOconf | Automatic search for COSMO solvation effects for conformational isomers in gaseous environments. |
