SOLCHEM-10

In COSMOthermX new property computation panels for transport properties Liquid Thermal Conductivity (LTC option) and Diffusion Coefficient (DIFFCOEFF option) were created. The Viscosity computation panel (VISCOSITY option) was enhanced and modified according to the revised temperature dependency of the viscosity QSPR model introduced in release 2019 of COSMOtherm. Input of experimental pure compound viscosity for use in LTC calculations was enabled in COSMOthermX UI "Compound Properties" and in COSMObase and COSMObaseEditor.

SOLCHEM-11

For the COSMOtherm density prediction, the input of temperature-dependent density QSPR parameters was enabled in the COSMOthermX graphical user interface.

SOLCHEM-12

The density prediction panel of COSMOthermX, the graphical user interface to COSMOtherm, was extended to the prediction of mixture densities.

SOLCHEM-40

In COSMOtherm commandline solver the input and output of concentration in volume fraction units (phi) was enabled in all properties calculation. Volume fraction output in table file is triggered by new keyword pr_phi. Volume fraction input is possible with keywords phi. The volume fraction is calculated from the liquid molar volume of the compounds at a given temperature. If available experimental density data is used. If no experimental density data is provided COSMOtherm will compute the liquid molar volume on-the-fly using the density QSPR method.

SOLCHEM-49

The TERNARY LLE phase diagram graph in COSMOthermX was refactored, modernized, and enhanced.

SOLCHEM-526

The enhanced COSMOmic & COSMOperm 3D Viewer can show orientations for the full conformer set as a function of micelle or membrane depth. In earlier releases, only the first conformer was presented, which was not necessarily the correct solution.

SOLCHEM-7

The Equation Of State (EOS) extension of COSMO-RS to compressible liquid and real gas systems up to the critical point were enabled in the COSMOthermX GUI for the following properties: Density rho(T,x) (DENSITY option), Vapor Pressure pvap(T,x) (PVAP option), Henry law constant and free energy of solvation (HENRY/GSOLV option), Binary phase diagram calculations, vapor-liquid, liquid-liquid, solidliquid (BINARY/LLE/SLE option).

SOLCHEM-742

The Java "Look and Feel" Synthetica used in

Solvation Chemistry graphical user interfaces COSMOthermX, COSMOquick, COSMOconfX, and TMoleX was updated to version V3.

SOLCHEM-762

The file output and the table ouput of sigma moments and atomic sigma moments were

enhanced for usability. It is possible to obtain a long number format output in .mom and .moma files using the LONGTAB option.

SOLCHEM-832

The simple mixture option for conformers, keyword combination CTAB WCONF, was enhanced with the Grimme D3 dispersion energy contributions for liquid and gas phase. The dispersion energy is printed to additional columns in the conformer property subtable of the CTAB WCONF table output, if available from the cosmo or energy files, or if the current BP-TZVPD-FINE level parameterization is used.

SOLCHEM-873

The cocrystal screening option was enabled for ions in the COSMOtherm commandline solver.

The combination of COCRYSTAL and IGNORE_CHARGE keywords allows for the computation of cocrystal descriptors of charged species. As the implemented COCRYSTAL descriptors were not intended for the usage with ions an additional WARNING message will be triggered if it used in with ionic API or coformer.

SOLCHEM-874

The Mixture panel of COSMOthermX was enhanced with an "Add All Pure" functionality, which allows input of a list of simple mixture calculation jobs for all pure compounds with one click.

SOLCHEM-9

The graphical plot functionality of the binary solid-liquid-equilibrium (BINARY SLE) phase diagram calculation in COSMOthermX UI performs an automatic interpolative optimization of the eutectic point if one is present in the system. This information previously was written only to the UI graph window, but now can also be exported to Excel.

SOLCHEM-937

The "New Molecule" workflow in COSMOthermX does not allow the extraction of data if a job is still running. This behavior is made clearer by a new Messagebox "Please note that only completed jobs can be added to the database or compound list", which appears if the user tries to add molecules from running job to the database.

SOLCHEM-993

The conformer weighting option of MCOS files (MCSE) now can be combined with the conformer weighting by external quantum chemical energy input (UQMG) option.

SOLCHEMC-169

The user experience of the COSMOtherm mixture core component in the Solvation Chemistry Pipeline Pilot Collection was further enhanced. It is possible now, as an alternative to text based $PHASE input of the phase definitions in the "Property Options", to use a parameter setting for the phases. The phase input keywords are set automatically in this case, further simplifying the input of COSMOtherm phase screening jobs.

SOLCHEM-809

The Liquid Extraction panel of COSMOthermX UI wrongly showed a concentration list input button "Load List", a functionality that is not available in the Liquid Extraction panel. Hence the "Load List" button has been removed from the Liquid Extraction panel.

SOLCHEM-840

The Input of vapor pressure temperature pairs for pure compound vapor pressures did not work properly if units kPa were used as input (VPEXP_KPA), which has been fixed. A workaround (use VPEXP option in units mbar instead) was available.

SOLCHEM-1003

In rare cases of FINE level calculations using parameterization sets BP_TZVPD_FINE_19.ctd or newer, the log10(p) (partial vapor pressure prediction) of conformers triggered by the WCONF option was reported wrongly to the COSMOtherm out or tab file, which is corrected. A workaround was available (use compound partial vapor pressure of the conformer).

SOLCHEM-1027

Some inconsistencies in the tabulated output of the COSMOtherm REACTION option were cleaned up: the analytic or numeric partial enthalpy of the compounds was computed and used internally, but the expectation value of the enthalpy (an approximation to the exact partial enthalpy) was printed to the REACTION table. This is done consistently now. The exact partial enthalpy is used in the REACTION calculation and printed to the table. Moreover, the table header of the enthalpy of solvation was adjusted.

SOLCHEM-261

Improved PDB visualization of spherical micelle systems, with compounds not floating out of the simulation box anymore.

SOLCHEM-741

The usage of mixture files in COSMOtherm property calculations that are predicting infinite dilution properties (specifically Henry law constant and free energy of solvation) lead to inconsistent results, because infinite dilution properties are not physically well-defined for composites or mixtures. To avoid the misinterpretation of the calculation results, the usage of mixture files was disabled for infinite dilution properties if mixfiles are involved and the MIXCOMPOUND=REAL option is applied.

SOLCHEM-760

In case of reading a batch-list of compounds, where the batch-list file could not be found, COSMOtherm did stop without error message. This has been changed. Now a controlled error break and an appropriate warning message is printed.

SOLCHEM-766

The molecular structure files of sdf/mol format created by the WMOL option by the COSMOtherm solver were in some cases written in a format that could not be read by the COSMOview viewer. This is corrected: All COSMOtherm solver created molecular structure files can be visualized by COSMOview.

SOLCHEM-773

The COSMOview molecule viewer showed inaccessible grey areas if the display of the molecule was enlarged (scaling of display > 100%). This problem is resolved.

SOLCHEM-817

For COSMOtherm COSMOmic calculations with several rmic input files in the same job, the mic-file was not processed correctly, which is fixed now.

SOLCHEM-819

When running several COSMOtherm jobs of jobtype COSMOmic in the same input, the job results file of xml format only contained the COSMOmic results of the last job in the row. Now the results of all jobs are written to the xml file.

SOLCHEM-824

The commandline usage of mix-files was using internal gas phase energies in a way that was not consistent with the usage by a mixture definition in the job input. This was aligned. All possible mixture definitions now use the same default hierarchy of gas phase energy usage and lead to the same prediction result.

SOLCHEM-837

For some rare cases (complex clusters with nonbonded heavy atomic ions like K, or Cs) the bond perception in COSMOtherm slowed the calculation drastically, which is fixed now.

SOLCHEM-838

In the COSMOthermX UI Compounds panel, when "Compound Properties" were edited and stored in the input via "Apply" for property input of vapor pressure pairs a unit change was not recognized after closing and reopening the "Compound Properties" window. This issue is fixed now. Unit and numerical changes are stored in the input after pressing "Apply" and recognized after closing and reopening the "Compound Properties" window.

SOLCHEM-913

On Windows systems where a scaling of the text size was applied, the atom selection of COSMOweight, the MCOS file editor of COSMOthermX did not work properly if the computer display was using a strong enlargement (scaling of 150% or larger). In such a case atoms in the COSMOweight viewer window may have been missed when trying to select them. This issue is corrected. Atom selection can be used properly at all screen scaling ratios and screen resolutions.

SOLCHEM-984

COSMOthermX UI input of experimental critical point data modified locally via "Compound Properties" menu in the "Compounds" panel was not transferred to the COSMOtherm commandline input, which is working correctly now.

SOLCHEM-994

Copies of a Job in the Job Manager of COSMOthermX were by default given all the same name, so that they may have been indistinguishable if multiple copies were created in the same project. Now copied jobs in the same Project will get an additional numbering by default, so that the copies can be discriminated immediately.

SOLCHEMC-175

The "Pure COSMOtherm Property" component of COSMOtherm as used in the example protocol "Pure COSMOtherm Properties Example" did not recognize inert compounds such as water, and computed a finite Flash Point temperature. This was fixed. Water and other inert compounds are now recognized, and the Flash Point temperature is given as "NA" on output.

SOLCHEM-801

A misleading error message in the Interfacial Tension (IFT) panel of COSMOthermX was corrected. Now it is made clear that ionic species are not allowed in IFT calculation inputs.

SOLCHEM-850

The parameter output description of the activity coefficient fit (NRTL, UNIQUAC or WILSON equation) of temperature or pressure series BINARY, TERNARY, or MULTINARY phase diagram calculations has been enhanced and modified. Temperature depend activity coefficient model parameters are now printed consistently in uppercase letters to avoid mix-up with temperature independent model parameters, which are printed in low-case.

SOLCHEM-939

If the global UQMG keyword was requested in the Input, under rare circumstances the obsolescent global keyword UQME was written to the COSMOtherm Job input. This issue is corrected now.

SOLCHEM-958

Documentation: The addition of COSMObase database from a Windows system directory is not possible without read and write access permissions in the according system directory. In such a case it may not be possible to add the database permanently to the COSMOthermX databases menu via "Extras" > "Preferences" > "Compounds" dialog. This restriction now is mentioned in the COSMOthermX User Guide as well as the Installation Instructions section of the Product Release Document of COSMObase.

SOLCHEM-991

If explicit gas phase energy input without energy/geometry file was used in combination with atom weights or MCOS files and the global MCSE option (which enables the use of the unfragmented COSMO energy in fragment conformer weighting) the energy input was ignored without further notice. Now a WARNING message is given if the energy input cannot be utilized by COSMOtherm

(which is the case for current FINE level parameterization). Otherwise the energies are read in and used.