Release December 2024

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PROSIMPLUS STANDARD 3.7.9

• In the definition of the chemical reactions, it is now possible to plot the evolution of the equilibrium constant of an equilibrium reaction as a function of temperature. This new feature can be accessed with a dedicated button in the “Equilibrium constant” tab of the reaction. Various graphic parameters can be modified, and a grid of values is also available.
• A new feature is available to test reaction models and equilibrium constants encoded in VBScript. After entering the temperature, pressure and compositions, it is possible to obtain the rate of the reaction (or the equilibrium constant) as well as the derivatives if requested. This feature allows you to verify that the described code gives the expected results before running a simulation.
• In a simulation, it is sometimes useful to impose the calculation sequence, that is to say the order in which the modules are calculated, by adding an information stream.A new option allows you to carry out this action simply by checking the box “Impose the calculation sequence” in the “Parameters” tab of the information stream.

  The current visual is also modified, from the blue to gray color, in order to identify more easily the information streams used to impose the calculation sequence.

• Improvements have been added when an error or warning is raised during the simulation. Some error or warning messages are clearer and provide advice or indications to find more easily a solution.In addition, a more visible message is displayed in the simulation progress window when the simulation is completed.
• In the “Profiles” tabs of the modules, general improvements for the export of profiles have been added. These improvements also make it easier to identify the calculated data and the data provided.
• In the “Exergy balance” module, it is now possible to access the consumed and produced exergies for each module in the report results tables.Calculations of exergy losses and the intrinsic irreversibility of the process have also been added in the report.

  All the results of the “Exergy Balances” module are now accessible in the csv file if the user wishes to use them in the Microsoft Excel environment for example.

  A new option has also been added to be able to print the lambda coefficients, performance coefficients with respect to primary and secondary exergies, in the module report and in the csv export.

• For some unit operations (“Membrane filter”, “Combustion”, “Electrolyzer”, etc.), it is possible to define internal scripts used in the module’s system of equations.For example, for the “Membrane Filter”, the permeation flux can be defined by the user with an internal script used in the module’s system of equations.

  It is also possible to access external parameters to the concerned module in order to get and use information on streams (“Streams” object), modules (“Modules” object) or the project (“Project” object).

• A new help section has been added to the instructions for use: “Process engineering concepts”.This section allows you to present the process engineering equations and concepts used in the simulator: calculation of pressure drops, calculation of the heat transfer coefficient, average void and flow pattern.
• As a reminder: to access to the help, you can press the “F1” key on your keyboard.If the “F1” key is pressed when a module window is open, the help for the concerned module is displayed.
• …

PROSIMPLUS HNO3 3.7.9

• In the definition of the chemical reactions, it is now possible to plot the evolution of the equilibrium constant of an equilibrium reaction as a function of temperature. This new feature can be accessed via a dedicated button in the “Equilibrium constant” tab of the reaction. Various graphic parameters can be modified, and a grid value is also available.
• A new feature is available to test reaction models and equilibrium constants encoded in VBScript. After entering the temperature, pressure and compositions, it is possible to obtain the rate of the reaction (or the equilibrium constant) as well as the derivatives if requested. This feature allows you to verify that the code described gives the expected results before running a simulation.
• The model of the simplified nitrous vapors condenser has been improved. Now, it takes into account the vapor-liquid equilibrium of the nitric acid in addition to the one of water. A protection has been added when the specified nitric acid content is incompatible with the amount of nitric acid entering the process gas, in which case the vapor-liquid equilibrium of the nitric acid is not taken into account and a warning message is printed (same results as the previous version.).
• New graphical results are available for the plate oxido-absorption column. The vapor molar flowrates profiles in NO, NO2 and N2O4 were added to the total NOx vapor molar flowrate curve. These results are accessible via the “Profiles” tab and the “NOx vapor molar flowrates” curve.
• In a simulation, it is sometimes useful to impose the calculation sequence, that is to say the order in which the modules are calculated, by adding an information stream.A new option allows you to carry out this action simply by checking the box “Impose the calculation sequence” in the “Parameters” tab of the information stream.

  The current visual is also modified, from the blue to gray color, in order to identify more easily the information streams used to impose the calculation sequence.

• Improvements have been added when an error or warning is raised during the simulation. Some error or warning messages are clearer and provide advice or indications to find more easily a solution.In addition, a more visible message is displayed in the simulation progress window when the simulation is completed,
• In the “Profiles” tabs of the modules, general improvements for the export of profiles have been added. These improvements also make it easier to identify the calculated data and the data provided.
• A new help section has been added to the instructions for use: “Process engineering concepts”.This section allows you to present the process engineering equations and concepts used in the simulator: calculation of pressure drops, calculation of the heat transfer coefficient, average void and flow pattern.
• As a reminder: to access to the help, you can press the “F1” key on your keyboard.If the “F1” key is pressed when a module window is open, the help for the concerned module is displayed.
• …

BATCHCOLUMN 2.0.5

• In the definition of the chemical reactions, it is now possible to plot the evolution of the equilibrium constant of an equilibrium reaction as a function of temperature. This new feature can be accessed via a dedicated button in the “Equilibrium constant” tab of the reaction.Various graphic parameters can be modified, and a grid value is also available.
• A new feature is available to test reaction models and equilibrium constants encoded in VBScript. After entering the temperature, pressure and compositions, it is possible to obtain the rate of the reaction (or the equilibrium constant) as well as the derivatives if requested.This feature allows you to verify that the described code gives the expected results before running a simulation.
• …

BATCHREACTOR 2.0.5

• In the definition of the chemical reactions, it is now possible to plot the evolution of the equilibrium constant of an equilibrium reaction as a function of temperature. This new feature can be accessed via a dedicated button in the “Equilibrium constant” tab of the reaction.Various graphic parameters can be modified, and a grid value is also available.
• A new feature is available to test reaction models and equilibrium constants encoded in VBScript. After entering the temperature, pressure and compositions, it is possible to obtain the rate of the reaction (or the equilibrium constant) as well as the derivatives if requested.This feature allows you to verify that the described code gives the expected results before running a simulation.
• …

SIMULIS THERMODYNAMICS 2.0.46

• A new predictive activity coefficient model has been added. This is the UNIFAC Kaiserslautern Machine Learning model developed by Hayer, Jirasek, Hasse and co-workers. This model uses the same mathematical formulations as the original UNIFAC model. However, it contains a complete matrix of interaction parameters between groups. These parameters were determined using a method based on Machine Learning.
• Therefore, this model considerably extends the number of systems that can be taken into account. As an example, here are the results of vapor-liquid equilibrium provided by this model for a mixture of acetone and a chlorofluorocarbon.
• This model can also be very useful in order to estimate binary interaction parameters of a non-predictive model such as NRTL or UNIQUAC.To estimate binary interaction parameters, the user has to click on ‘Estimate binaries’ in the BINARIES tab.
• Then, select the model to be used from the list to estimate the binary interaction parameters of the selected binary systems, and click on ‘Generate’.The UNIFAC Kaiserslautern Machine Learning model has been added to this list.
• These estimated parameters are then visualizable. In order to use it, just click on « OK »
• A new temperature-dependent property has been added. This is the dielectric constant, used by some electrolytic models to take into account solvent-related phenomena. This property was already available in the ‘Atomic’ tab of the compound, but it was considered constant. Now, it can be temperature-dependent.
• Two formulations are available for this property: the correlation used for water and the classic correlation.
• A new tool, Ketcher, that allows to draw a molecule, has been incorporated into Simulis Thermodynamics.
• This tool can be opened from the button attached to the SMILES of a compound. It can be used in two different ways:-If the SMILES of the molecule is already supplied, then it can be used to access the molecule’s design and modify it if necessary.

  -If the SMILES of the molecule is not supplied, then it can be used to draw the molecule. The SMILES is determined directly from the drawing of the molecule.

   

  From the knowledge of the SMILES of the molecule, predictive methods can be then used to:

  -Estimate intrinsic properties

  -Estimates pure component properties

  -Give decompositions into functional sub-groups for group-contribution thermodynamic models

• …

ProSec 3.7.9

• The repartition method of the pressure drop of a distributor has been modified in order to get closer to the real pressure profile and to improve the resolution when the effect of pressure on the enthalpy curves is taken into account. This concerns the non-reactive version, this new method being already in place in the reactive version. From now, the pressure drop of a distributor is distributed over all the elementary zones in proportion to the respective length of their meshes. In addition, the pressure drop of the nozzles is no longer distributed over the length of the first elementary zone of a distributor. It is now applied to the first mesh of an incoming distributor and to the last mesh of an outgoing distributor.
• The temperature profile in a thermosiphon in relation to its length has a particularity compared to other types of heat exchanger. The liquid entering the thermosiphon has approximately the same temperature as the one at the level of the liquid free surface. Due to the hydrostatic pressure in the suction line, the fluid is therefore subcooled at the inlet of the thermosiphon. With the evolution of the hydrostatic pressure in the exchanger and under the effect of heat transfer, the exchanger is made up of 2 zones:-A warming zone where the temperature rises to the boiling point, which depends on the local pressure,

  -An evaporation zone where the temperature of the fluid follows its saturation curve.

  The methods currently available in ProSec do not allow this peculiarity to be accurately represented. A new method has therefore been developed.

• A new pressure management method adapted to the thermosiphon has been developed. Like the methods already available, they rely on the use of two enthalpy curves at two different pressures to determine the enthalpy of the fluid in a mesh at the pressure of the mesh. Global convergence takes place on stream pressure drops. The first iteration on pressure drops uses the “classic” version of CO-ProSec. Subsequent iterations use a version that employs specific pressure-sensitive flashes. For the time being, this new method does not work in the CWT case.In the case of single-phase fluids (vapor or liquid), cubic splines are used for pressures P1 and P2 in order to know the temperatures corresponding to the enthalpy of the mesh. Then an interpolation according to the pressure logarithm is made to know the desired temperature.
• In the case of two-phase fluids (mixture or pure compound), the interpolation method is more complex. A first interpolation makes it possible to know the bubble point and the dew point at the temperature of the mesh. This makes it possible to determine the flow regime present (liquid, vapor-liquid or vapor). Assuming a slope identical to those connecting the phase change points at the two pressures, the enthalpies at both pressures are determined. It is then possible to determine the desired temperature by interpolation as a function of the logarithm of the pressure. The same procedure is used for the vaporization rate in the vapor-liquid regime.
• A new window was developed for the unit’s system edition and the definition of the normal and standard conditions.
• This new units’ editor allows:1.To edit units’ system for “Edition” (that is to say for the definition of the data or the operating parameters) and for the “Report” (that is to say for the calculated results that can be accessible in the simulation report, in the hints, the summary grid, the tags, etc.). User can choose its unit for each selected quantity, use a predefined system, or define its own system to be used by default.

  2.To copy the whole selected units’ system to all others in one click.

• Now there is no longer a 5-character limitation for stream names. It is possible to include spaces and special characters.
• In the ProSec Reaction case, the enthalpies of reaction (specified or calculated from the standard enthalpies of formation) are displayed in a dedicated paragraph of the “Simulation” report.
• In the ProSec Reaction case, the reaction heat profiles (cumulative or not) per layer are available.
• …