COSMOtherm 19 released
COSMOtherm 19 is available now for Windows 64bit, Linux 64bit and MacOS.
Key features at a glance
- Compressible liquid and real gases for more properties by using equations of state
- Improved algorithms for LLE and cocrystal screening
- Improved TZVPD-FINE level now implicitely using Grimme D3 dispersion
- Improved graphical user interface
- Released with COSMOtherm as an add-on
- Extends COSMOmic/COSMOperm to self organizing systems
- Simulation of interfaces, micelles, membranes, microemulsions, ...
Please visit the COSMOplex page for details.
Improvements to BP-TZVPD-FINE
- A Grimme dispersion(1,2) contribution is automatically added to all .cosmo and .energy (gasphase) geometries if dispersion was not already used during the QM calculation
- A molecular surface based continuum dispersion term is added to the energies in liquid phase
- Intramolecular hydrogen bonding causes a loss of entropy, especially if large rings need to be formed. This entropy loss due to the severe reduction in conformational space is now accounted for by adding an entropy loss term to all intramolecular hydrogen bonds.
- Adding specialized parameters for the change of the vibrations from gas phase to liquid phase for esters and cyclosiloxanes improving their vapor pressures and free energies of solvation
- The above changes results in an improved overall accuracy with significant improvements in conformational equilibria, pkb and vapor pressure. The vapor pressures for siloxanes, esters and polyols are also improved.
1) S. Grimme, J. Antony, S. Ehrlich and H. Krieg, J. Chem. Phys, 132 (2010), 154104
2) S. Grimme, S. Ehrlich and L. Goerigk, J. Comput. Chem. 32 (2011), 1456-1465
COSMOtherm (command line version)
- Faster loading of compounds
- Extension of gas phase related properties to critical conditions using EoS methodologies
- The solubility screening now supports multiple experimental reference points
- The computation of temperature and pressure series has been generalized and is now available for all properties
- The fitting of activity coefficient models to predicted data has been extended to ternary and higher order systems, custom grids and temperature series
- Revision of the COSMO-RS-DARE functionality for the representation of concentration-dependent reactions
- Improved usage of available experimental vapor pressure information
- Density for mixtures based on a QSPR or an EoS, density function fitting if a temperature series is used
- Improved QSPR correlation for the critical temperature
- Introduced extended formats for of .cosmo, .energy, .mic, .mix and .vap files. Comments with a # are now supported in .vap files
COSMOthermX (graphical user interface)
- The similarity panel has been revised to support the new command line screening options
- More options for fitting activity coefficient models such as NRTL
- New options for optimizing eutectic systems in the SLE panel
- New options for optimizing upper and lower critical solution temperatures in the LLE panel
- Improved filtering functioanlity for collecting data from .tab files
- Moved extended option to the top right for improved usability
- Simplified solvent selection in the pka/pkb panel
- Optimized layout in many panels
- Fixed various bug and issues