Versionshistorie von COSMO-RS: 2018 - 2013
Im Folgenden sehen Sie einen Überblick über die neuen Schlüsselfunktionen der jeweiligen Version.
Neu in COSMO-RS 2018
The capabilities, range and speed for property predictions in the COSMO-RS module have been vastly improved.
Through SMILES strings or xyz files, instantaneous property predictions are now available for molecules of any size. The most accurate predictions are still expected for the original ADF DFT + COSMO-RS parameterization, but a very quick pre-screening can be achieved by these quick property predictors.
- Fast estimates of COSMO-RS parameters ( sigma profiles, area, volumes)
- UNIFAC: a fast liquid-phase activity coefficient model
- Quick QSPR prediction of many physical properties (heat of fusion, density, viscosity, …)
- A solvent mixture optimization tool (solubilities, liquid-liquid extraction)
- A new improved 2018 COSMO-RS database (2500+ compounds)
- Improved ionic liquid parameters
Neu in COSMO-RS 2017
The major changes of COSMO-RS 2017 in comparison to COSMO-RS 2016 are described here.
Neu in COSMO-RS 2016
- Scripting with COSMO-RS Tools for command line scripts have been added or improved:
- Vapor pressures calculation consistent with the COSMO-SAC 2013-ADF method
In previous ADF releases a different method was used for calculating vapor pressures in case of the COSMO-SAC 2013-ADF method. In ADF 2016 this is consistent with the COSMO-SAC 2013-ADF method as described in Ref. Ind. Eng. Chem. Res. 53, 8265 (2014).
- The COSMO-RS Ionic Liquid Database ADFCRS-IL-2014
This ionic liquid database contains 80 cations and 56 anions. The low vapor pressure and high conductivity of the ionic liquids combined with highly tunable properties, have resulted in highly diverse applications across many different fields in chemistry, materials science (battery electrolytes), chemical engineering (gas sorption and purification), and many more. SCM gratefully acknowledges Prof. Zhigang Lei's research group (State Key Laboratory of Chemical Resource Engineering, Beijing University of Chemical Technology, China) for providing the ionic liquid database as well as the corresponding tutorial. A COSMO-RS GUI tutorial on ionic liquids can be found here.
Neu in COSMO-RS 2014
- COSMO-SAC 2013-ADF
A new parametrization for COSMO-SAC has been included. In our COSMO-RS module, activity coefficients can be calculated according to this new COSMO-SAC 2013-ADF method, which includes a dispersion contribution in the mixture interaction.
Pure compound properties are not calculated according to the COSMO-SAC 2013-ADF method yet.
Neu in COSMO-RS 2013
- simplified input for calculation of properties of multiple pure compounds
- use 1 template in ADF-GUI for COSMO-RS compound
- menu item in COSMO-RS GUI to download the COSMO-RS database ADFCRS-2010
- template in COSMO-RS GUI for Octanol-Water partition coefficient calculation