VMG has implemented both V1. The library contains a…. Support for…. Aspen Properties provides state-of-the-art physical property data, methods, models, and algorithms. LogP , liquid extraction Conformer relevance in different mixtures Phase behavior: liquid-liquid, liquid-vapor and liquid-solid equilibria Vapor pressures, free energy of solvation, Henry's law constant pKa, dependence of chemical reaction equilibria on the solvent Energy of transfer to a flat liquid-liquid interface Micelle and membrane partitioning Interfacial tension, adsorption and environmental properties.
Ready out of the box. Fewer complications. No missing parameters as in force-field simulations, UNIFAC or equations of state No case-specific choices of any kind Predictivity far beyond fitting sets Multifunctional and complex compounds are welcome Results within seconds or minutes a time-consuming DFT calculation has to be conducted for each molecule once, the results are then stored and can be reused for all properties and mixtures later on.
Application Range. It is possible to enter a solvent mixture, in which. In benzene a different con for mer might be relevant than in. This option allows for the automatic computation of a multi-component multi-phase liquid-liquid. The mole or mass based equilibrium partitioning of an arbitrary number of. The functionality of the option is described in the figure.
Phases I and II are assumed to be immiscible and to separate in thermodynamic. In the above example, phase I has a high water concentration and phase II is an ionic.
Compounds methanol, acetone, H2O and the ions are distributed between the two phases. All compounds are distributed among the two phases according to their partition equilibrium. Since all chemical potentials themselves do depend on the composition of the phases, the final. Starting from the given concentrations a set of.
In the next step the new concentrations are used to calculate the. This procedure is. These options can be chosen alternatively to the common options of mole. Furthermore, when absolute. The additional. This option may be helpful if. By default all phases are assumed to be liquid phases. It is, however, possible to define one of the. Solid phases can also be defined as salts, composed of cosmo files of the corresponding. All salts will precipitate into the phase that is defined as solid unless they are for ced to.
The table file gives the final absolute compositions of the phases in mole N , gram W. If mass or mole fractions have been used as input,. In each calculation the solvent and both sides of the reaction have to be specified. If neither. Using the standard approach, a relative ranking of the reaction equilibrium in different solvents.
For an absolute. In general, the standard DFT energies are not accurate enough for absolute predictions. Furthermore, entering high precision energies from external quantum mechanical. The result table file contains the individual values for the free energy, the enthalpy, the chemical. Load the educts and products methanol, for mic acid, methyl for mate and water. Any solvent.
Enter methanol and for mic acid with. By varying the solvent composition, it can now easily be seen that the reaction free energy, and. Cocrystals are organic crystals consisting of a drug active pharmaceutical ingredient, API and a. COSMOtherm can also be used for computational cocrystal screening and for estimation of.
To compute the likelihood of cocrystal for mation we start from a virtually subcooled liquid of the. An important quantity in this respect is the excess enthalpy H ex mixing enthalpy 19 obtained when. H AB and H pure represent the molar enthalpies in the pure reference state and in the m:n mixture,. The excess enthalpy H ex of an API and con for mer. Technically, three calculations are necessary to obtain H ex : one for each of the pure components A.
In a similar way the free energy of mixing G mix for the compound A m Bn will be calculated. For the calculation of H ex for the compounds 4-pyridinecarbonitrile 4-cyanopyridine, Different cocrystal systems may now be ordered according to their. In the. For the cocrystal solubility the same equations as for the salt solubility can be used. The relative bead concentration is set to by default. The selectivity, i.
Note that. Neutral solutes can be represented by. Note that for. For in for mation on the. Missing in for mation. There for e, water h2o. Most of the. For a description of these properties, refer to the. Note that usage of. Flash Point: Recently we have turned prediction of the FP into prediction of a flash point pressure. The FPP appears to be a simple function of the surface area. Hence essentially FP prediction is. If an experimental BP.
Atmospheric life time: Since the atmospheric life time of organic compounds is mainly determined. You can. COSMObase is a general compound database containing over common. The gas phase energies must be calculated at the quantum.
The default unit for gas phase energies is. Experimental vapor pressure data or other experimental data can be saved into a. If there are. Ensure that all. For con for mers of a compound to be identified as con for mers, the.
In the dialog opened, enter a name for the database, point to the location of the. Note that, for large databases, this may take some time. Extend the existing databases: To extend databases with. Go to the directory where the.
Select the compounds you want to add to a database and click. In the following dialog, select the appropriate parameterization for the. Then, select the database to which the compounds shall be added. Take care to add only files. Also, note that. Make sure that you select the appropriate parameterization for the. COSMOweight displays a ball-and-stick-model of the selected compound, where disabled atoms will.
Assign the weights according to your needs, using the options described. In the latter case, open an existing. Additionally to editing single weight strings you can add further or remove. When you are done, click SAVE. The absolute paths of the source files. However, if the source files. Source files will have to be. You can move this kind of. You can move the. If you use a lot of metafiles, this is the most convenient way of. If you did not set a fragment directory, this option will be disabled.
Problems when using. If the file was saved on a different computer or the path. Ionic Liquids are organic salts consisting of bulky ions with usually strongly delocalized charges and. While in an experimental setting, an Ionic Liquid is usually treated as one single compound, a. The "independent ion" treatment of Ionic Liquids in the modeling context. Thus, for comparing modeling. As an example, consider a mixture of an organic compound and an IL consisting of anion and cation.
This system is treated as a binary mixture within the experimental setting. The different definitions lead to different mole.
To be able to compare results from. In our example, the. In the mixture from the example above, the observed partial pressure p i of 1-octanol must be. The mole fraction of each ion. Within this limit the. This definition is used. The solute S i mole fractions are the. Examples are:. The trans for mation of mole fraction to liter will. The result is automatically converted to the "laboratory binary" definition. Historically this term has been chosen for mixtures of one IL and one solute.
Although it might be a bit. Some panels automatically provide a re-scaled result to enable easy comparison to experimental. The mole fraction of the IL is given as pseudo binary. The results table will generally provide in for mation about the used definitions and units within the. Enter the IL as equimolar mixtures with water in infinite dilution. After running the program, take.
The results table will automatically calculate the LLE in binary and ternary definition. If only the LLE. Becke, Phys. Perdew, Phys. Klamt, V. Jonas, T. Lohrenz, J. Eckert, A. Klamt, D. Sattel, J. Lohrenz, F. Eckert, Phys. Good, N. Klamt, F. Eckert, M.
Partitioning, A. Sippl, Ed. Thormann, A. Klamt, M. Prausnitz, R. Lichtenthaler, E. Phase behavior of monomeric mixtures and polymer solutions with soft interaction potentials, C. Wijmans, B. Groot, P. Klamt, Ebert, G. A , 45 , KG Burscheider Str. The necessary parameterization file does always correspond to one functional and basis set. DFT: Density Functional Theory: A quantum chemical theory used in several software packages for molecular or lattice calculations. The screening charge distribution can be taken from the screening charge surface of the molecule, as calculated in a quantum chemical COSMO calculation.
Depending on the number of compounds involved, the computer power available, and the accuracy required, other levels can be better suited for other purposes.
If COSMO files of several con for mers exist for a compound, they will be combined into a single compound. In case a specific con for mer other than the lowest energy con for mer is needed, first select the complete con for mer set.
Then delete the unwanted con for mers from the compound section by highlighting them and pressing the "Del" key. Go to the directory where the COSMO files of the required compounds are located and highlight the files. In case the parameterization is not discernible from the COSMO file you will be asked to choose a parameterization to fit the selected files. Make sure that you use an adequate parameterization, i. For detailed in for mation on additional options for the compound list please refer to chapter 4.
Each panel comprises fields for the adjustable settings. Settings required for all property calculations are the temperature and the composition of the system. The composition of the system can be set in three ways: if it consists of one compound only, just tick the box in the PURE column. If the system is composed of several compounds, the mole or mass fraction numbers can be set compound-wise in the corresponding fields.
Alternatively, the sliders in the compound lines can be used to set the mole or mass fractions. Depending on the property, other input, e. When all parameters have been set, press the ADD button at the bottom of the input preparation panel to finish the property input.
These charges act back on the solute and generate a more polarized electron density than in vacuum. During the quantum chemical QC self-consistency algorithm, the solute molecule is thus converged to its energetically optimal state in a conductor with respect to electron density. The molecular geometry can be optimized using the same methods for calculations in vacuum.
The time consuming QC calculation has to be per for med only once for each molecule of interest. In order to take the temperature dependency of E HB and E vdW into account, temperature dependent factors are applied, each with one adjustable parameter.
The vdW energy, which does not appear in Eq. The chemical potential can be used to calculate a wide variety of thermodynamic properties, e. It allows for the calculation of any solvent or solvent mixture and solute or solute system at variable temperature and pressure. Recommendations for which method to use depend upon the required quality and the later usage of the predictions.
Yes No Run 14 3. The panel also allows for changing the directory, also available as shortcut. All input and output files of the job are kept. QUIT: Exit the program.
The input file can be changed manually, e. The saved concentrations of the compounds will also be loaded but not automatically applied. The saved concentrations of the compounds will not be applied automatically when a list is opened. If possible, the table file will be opened in Microsoft Excel. For a detailed description of the global options dialog see below. A shortcut is also available in the main window. Mixture options are used to apply certain options to a mixture only. If several mixtures or properties are calculated in a single run, the mixture options have to be activated each time the property settings are transferred to the property selection window, otherwise they will not be used for the respective property calculation.
For a detailed description of the mixture options dialog see below. Additionally, you can set paths for the Adobe Acrobat Reader and a web browser. If you intend to save input files the user directory will be used as starting point for the file select dialog.
This is helpful for small displays. Since the new plot libraries have not been tested extensively, this is not set by default.
It can be taken from a gas phase quantum chemical calculation. If possible, the quantum chemical calculated value of the gas phase energy should be used. If this option is checked COSMOtherm will use the energy file if no adequate pure compound properties are available. The relevant pure compound property data are taken from the. The Antoine or Wagner coefficients might be used in this case. Units: The units for the gas phase energy input and the general COSMOtherm output of the calculated properties can be chosen here.
This may be useful for efficient processing of the output file. If you toggle this option, the line for the atomic weights may become very long. See section 5. Currently this option toggles the printing of the following additional in for mation: 1 Molecular symmetry point groups. Currently this option toggles the printing of the following additional in for mation: 1 All debug in for mation as produced by the LEVEL1 option.
Refer also to sections 5. Plug-ins are freely available, e. These options allow for the calculation of special properties in addition to normal COSMOtherm calculations. Only compounds from the SVP Database should be used. By default, the computed property value will be listed in the compound section of the COSMOtherm output file. For more in for mation, refer to sections 2.
A smaller value leads to higher accuracy of the COSMOtherm results but also to a longer computational time due to an increasing number of iterations. Default value: 10 When this option is checked, you will be enabled to make a selection from the available compounds.
If several mixtures or properties are calculated in a single run, the mixture options have to be activated each time the property settings are transferred the property selection window, or they will not be used for the respective property calculation. Advanced settings: Switch of combinatorial contribution for specific compounds: The combinatorial contribution is switched off for the selected compounds only.
The number of columns is truncated by default to allow for a concise representation of results. Jobs opened via the OPEN button in the main window will be displayed in the job list. A right mouse button click on one or more jobs inside the compound list opens a context menu with several options for the highlighted job. All jobs in the job list saved jobs from previous sessions and temporary jobs from the current session can be closed or deleted individually.
The section on the left may show one of two different tabs. The JOBS tab shows a list of recent calculations. There are four buttons which open the database index files of the corresponding level of theory in tabulated for m.
The parameter set used for this level includes a novel Hydrogen Bond interaction term HB term. If you do not plan to use any compounds other than those provided with your COSMOtherm installation, it is more convenient and fail-safe to use the database buttons.
See detailed description below. Note that individual compounds can be removed using the Delete key. Data entries in the dialog come from the. Properties highlighted in green indicate that data entries are available, while for properties highlighted in blue no data entries exist so far.
Data can be changed or added and can subsequently be used in the COSMOtherm input for the current calculation only or saved permanently to the. By default the data are used where possible. In combination with the corresponding global options, these energy values can be used for Boltzmann weighting of con for mers or in the calculation of reaction equilibria. If the compound has several con for mers, there will be a tab in the energy file panel for each one.
The con for mer weight factor is a degeneracy or symmetry factor that has to be used if it is possible to for m this con for mer in several different ways. Note that this option is only available in the compound list for compounds with con for mers and only if the con for mers treatment is activated.
A name for the compound can be specified. Note that this option is only available in the compound list and only if the con for mers treatment is activated.
Please note: The saved concentrations of the compounds will not be loaded automatically when a list is opened. Compounds with weight strings will be displayed with a different symbol in the compound list EDIT.
Output files of the runs are written to temporary files which will be removed when the display windows are closed. TZVP a window for the compound search and selection appears. Inside the window all implemented databases of the chosen parameterization will show as different tabs. If no additional databases are implemented, only one tab e. The database tables can be sorted with respect to number, name which is the name of the. You can uncheck the selection to use only the lowest energy con for mer.
It is possible to enter a search string name, for mula, CAS-Number, smiles code or open a text file with a list of compound names which will then be searched for in the database. The search can be processed in the current database only or in all databases which are opened in the databases dialog, e.
It also offers some advanced search options for the database. Although we tested them carefully, we cannot guarantee that all offered functionality will operate smoothly under all possible circumstances. This option is only available in the search results window. The right column shows in which database the compound was found.
This option is only available if the search was started by compound name. In case that a drawn 3D structure or a molecule file should be used for the search, the 3D molecule editor will open. Only two options are available after a 3D geometry has been build or opened from file.
The latter option is useful to search the databases for a given 3D Structure. General in for mation about a remote system are: 1.
The name or the IP address of a remote machine 2. User name on that machine 3. Password to log in will not be saved to disk! The New Molecule tool will try to log in and determine the home directory of the user which has been given in the User field.
Path provides the in for mation in which path on the remote machine the job shall run — a local fast disk should be chosen here. The default behavior of ssh when starting remote jobs without an explicit shell or terminal is such that not all settings on the remote system are sourced.
In this case, COSMOtherm X is not notified when the job has finished, so it has to check actively if the job is still running or not. The frequency for those checks can be given in minutes.
The queueing system option is described in the next chapter. The QM Results panel can be directly accessed from the Starting window. If you intend to use your own COSMO files for con for mers please be aware that in order to be identified as con for mers by COSMOtherm X automatically, the names of the files must follow a convention.
It is also possible to define con for mers of a compound manually without following the name convention as described in section 2. Polarity, hydrogen bonding and lipophilicity or hydrophilicity can be visualized on the molecular surface. Highlight a compound with a left mouse button click. A COSMOtherm calculation is run in the background and a window displaying the chosen property will pop up.
COSMOview displays one molecule per window or one window with multiple frames. In the multiframe mode rotation and zoom can be done for all frames in parallel.
The number of frames can be set with a right mouse button click on the box in the bottom right corner of the COSMOview window. If a molecule with weight string is displayed, the sigma surface of atoms with weight 0 is displayed in grey. SAVE : Graphics can be saved, optionally with a transparent background. By default, cameras in a multiframe window are linked.
This option works for surfaces, atoms and bonds. A slider at the right-hand side will display the charge density at the spot you are pointing on. However these values can only be approximated and are not guaranteed to be entirely precise.
This is mainly an effect of interpolation between the reduced grid size compared to. If you move the mouse quickly, you can give the molecule a spin to have it turn by itself. Zoom in and out with the right mouse button pressed or simply by turning the mouse wheel. Inside each card you can adjust parameters like temperature, mole fraction etc.
Input settings from the property cards are transferred to the Property Selection panel with the ADD button. With a right mouse button click, phase compositions can be copied and pasted into another property panel.
The example results might be calculated with different versions of COSMOtherm and can deviate numerically from the current version. Furthermore, COSMOtherm allows for the computation of the contact probability of molecules and molecule surface segments in arbitrary mixtures.
E i gas can be taken from a gas phase quantum chemical calculation or empirically estimated by COSMOtherm. The vapor pressure option enables the computation of vapor pressures for a given temperature or a temperature range and a fixed mixture concentration.
The number of points in a temperature range can be up to , default value is Since the strength of COSMOtherm vapor pressure prediction is in the temperature dependency of the vapor pressure, and not in the prediction of the absolute vapor pressure at a given temperature, it is possible to scale the vapor pressure prediction using a pair of reference temperature and pressure.
For each temperature and compound in the mixture the partial vapor pressures, the chemical potential of the compound in the gas phase and its enthalpy of vaporization are computed and written to the COSMOtherm output file. If the given temperature is below a compounds melting point, COSMOtherm will compute the partial and total vapor pressure of the subcooled melt. However, if vapor pressure data are available from a. Pressing ADD transfers the selected vapor pressure settings to the property panel at the bottom.
Start the calculation by pressing RUN. The temperature of the system is varied and for each temperature the vapor pressure is calculated. This is repeated until the COSMOtherm prediction of the total vapor pressure and the specified pressure in the input file is below a certain threshold. During the procedure, the partial vapor pressures of the compounds are written to the COSMOtherm output file. When the required threshold is met, i. For the calculation of the activity coefficient at infinite dilution, the mole or mass fraction of the compound of interest has to be set to zero in the composition of the solution.
This is achieved by setting the mole or mass fraction of the compound of interest to the required value in the composition of the solvent. By default, both aspirin con for mers are selected from the database and the con for mer treatment is activated to account for a con for mer mixture.
Then the Henry law coefficients H i j for all compounds j are calculated from the activity coefficients and the vapor pressures of the compounds are written to the COSMOtherm output and table files. It is also possible to calculate the Henry law coefficients at a given finite concentration, i.
The Henry law coefficient depends on the pure compound vapor pressure. For each compound, there are several possibilities to calculate or approximate this property. This option is set by default. If available, data for these equations will be read from the. Like the calculation of the Henry Law Coefficient, the calculation of a gas solubility requires the knowledge of the pure compound vapor pressure. For options to give the pure compound vapor pressure please refer to the Henry law coefficient calculation section.
Set the solvent composition to pure water. Within the calculation all compounds are also considered solutes, even the solvents themselves. This approach is optimized for the calculation of many solutes in a limited number of solvents.
The computed solubility x 0 j is a zeroth order approximation, which is valid only for small concentrations of the solute. This procedure can be repeated until the differences in the computed value of x j are below a certain threshold. Since one of the QSPR parameters is the chemical potential of the compound in water, water has to be included in the compound list even if it is not present in the system.
Additionally, the mass based solubility is written to the table file. Please note, that this estimation introduces an additional error to the results. The dissociated species typically have properties different from the property of the undissociated compound, thus affecting the apparent solubility of the compound.
For the calculation of the dissociation correction either input of the solute pKa value or a cosmo file of the dissociated solute is required. Note that input in this section is only enabled if pure water is selected as solvent.
The LLE point can also be printed to the end of the table file First, select the compounds, glycol and hexane hexane. It is also possible to define a solvent mixture grid for the screening. The result is a relative solubility ranking. The numbers thus given contain all relevant in for mation about solutesolvent interactions, which means that they represent trends of the solubility in different solvents, but they are no absolute solubility values.
The result is that many input files have to be generated and stored. Liquid solutes and relative solubility of solid compounds: The use of the solvent screening option is straight for ward in these cases.
Select the solute, choose a non iterative infinite dilution or iterative finite concentration type of calculation and add all dioxane 2-propanol ethylacetate 2-butanol propanol 1-butanol n-butylacetate 1-pentanol 1-octanol h2o 41 solvents or solvent mixtures to the Property Section. The other values are included for general in for mation purposes. The graph is not automatically generated. Absolute solubilities for solid compounds: When the absolute solubility of a solid solute should be computed, the free energy of fusion cannot be neglected.
As the absolute solubility depends on the concentration of the solute itself, the iterative procedure finite concentration is always used. If the reference solvent is chosen carefully, i.
If, however, COSMOtherm fails to make good predictions for the reference solvent, the errors might add up instead of canceling. The original reference solubility cannot be reproduced then and all resulting solubilities will be shifted.
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