Microkinetic Modeling Viewer Panel

Microkinetic Modeling Viewer Panel Features

• Import from Workspace button
• Import from Archive button
• Create Archive button
• Log File tab
• Time Profile tab
  • Plot types tabs
  • X-axis options
  • Y-axis option and text box
  • Convergence region option
  • Plot toolbar
• Final State tab
  • Plot types tabs
  • X-axis options
    • Reaction name options
    • Species option
  • Y-axis option and text box
  • Plot toolbar
• Status bar

Import from Workspace button

Import the results of a microkinetic modeling calculation run from the entry that is in the Workspace. The entry name is shown to the right of the button.

To see the results for individual stages, load the .mae file from the job directory under stagen where n is the stage of interest.

Displays Converged to a steady state or There are N unphysical steps text to the right of the entry name for the loaded calculation. If there is a high number of unphysical steps the log-plot option for pressures or coverages can provide some detail about species and times. Additional details about the unphysical steps can be found in the Log File tab. High numbers of unphysical steps can be caused when the reactor conditions are altered suddenly when starting a new stage in a multistage run. For example, when the pressure of one gas is abruptly set to zero in a new stage. For this example, a solution would be to insert a series of mini-stages that taper the pressure down to zero more gradually.

Import from Archive button

Extracts a previously created microkinetic modeling archive, loads its structure into Maestro as a selected and included entry, and populates the rest of the MKM panel using the existing loading mechanism.

Create Archive button

Packages the current microkinetic modeling job directory into a compressed .tar.gz archive that can be transferred or shared across machines.

Log File tab

In this tab, the log file for the microkinetic modeling job is displayed.

Time Profile tab

In this tab, you can plot various quantities as a function of the progress of the microkinetic modeling job.

Plot types tabs

The plot area displays the plots of the selected properties and a legend. The legend can be repositioned by dragging it to the desired location.

• Time (s)—Displays the plot of the simulation time in seconds against the integration step number.

• Coverage—Displays the plot of the coverage against the simulation time, in seconds, or integration step number for all absorbed intermediates. The coverages must sum to 1.0 for each catalyst with individual coverages between 0.0 and 1.0. The fractional amount of sites on a catalyst occupied by a given species can be determined using this plot.

• Pressure (bar)—Displays the plot of the pressure, in bar, against the simulation time, in seconds, or integration step number for all gas/solute species. To allow variable pressure, the Variable fluid pressures option must be selected in the Microkinetic Modeling Panel.

• Coverage Rate (1/s)—Displays the plot of the coverage rate, in inverse seconds, against the simulation time, in seconds, or integration step number for all absorbed intermediates. The time evolution of the coverages can be determined using this plot.

• Pressure Rate (bar/s)—Displays the plot of the coverage rate, in bar per second, against the simulation time, in seconds, or integration step number for all gas/solute species. To allow variable pressure, the Variable fluid pressures option must be selected in the Microkinetic Modeling Panel.

• Cumulative Net Turnover (1/site)—Displays the cumulative net turnover (1/site) against the simulation time, in seconds, or integration step number for gas and bulk species. The values of cumulative net turnover at a given time are summed over all previous times.

X-axis options

The X-axis represents the progress of the microkinetic modeling solver, expressed in terms of either the number of integration steps (Integration Step) or the integration time (Time (s)). This option is not present for the Time (s) plot type.

Choose to plot log10 of the x-axis data. The increasing small values to this power text box is available when this option is selected. Only negative integer values are allowed. Data visualization is improved with this option selected for data sets which span many orders of magnitude.

Y-axis option and text box

Choose to plot log10 of the y-axis data. The increasing small values to this power text box is available when this option is selected. Only negative integer values are allowed. Data visualization is improved with this option selected for data sets which span many orders of magnitude.

Convergence region option

The convergence region is determined by the value specified for the Convergence tolerance in the Microkinetic Modeling Panel. The convergence region is shaded in green. Only present for the Coverage Rate (1/s) and Pressure Rate (bar/s) plot types.

Plot toolbar

The toolbar has tools for manipulating the plot and for saving images. The buttons that are common to all plot toolbars are described in the Plot Toolbar topic.

Final State tab

In this tab you can plot various quantities as a function of the species or reactions at the last step of the last stage of the microkinetic modeling job.

Plot types tabs

The plot area displays the plots of the selected properties and a legend. The legend can be repositioned by dragging it to the desired location.

• Coverage—Displays a bar plot of the coverage for all absorbed intermediates. The fractional amount of sites on a catalyst occupied by a given species can be determined using this plot.

• Pressure (bar)—Displays a bar plot of the pressure, in bar, for all gas/solute species. To allow variable pressure, the Variable fluid pressures option must be selected in the Microkinetic Modeling Panel.

• Cumulative Net Turnover (1/site)—Displays a bar plot of the cumulative net turnover (1/site) for gas and bulk species. This value is a sum over the turnover of all stages.

• Species Rate (1/s)—Displays a bar plot of the species rate (1/seconds) for all species. The Gross Production Rate, Gross Consumption Rate, and Net Production Rate are shown.

• Reaction Rate (1/s)—Displays a bar plot of the reaction rate (1/seconds) for all specified reactions. The Forward Reaction Rate, Reverse Reaction Rate, Net Reaction Rate, and Turnover Frequency (TOF) are shown.

• Selectivity—Displays a bar plot of the selectivity of the reaction for all product species.

• Derivative Properties

  • Degree of Rate Control—Displays a bar plot of the degree of rate control for all specified options. See the X-axis options for additional plot specifications. The degree of rate control is calculated by differentiating the net reaction rate at the steady state by the forward and reverse rate constants of a given reaction while keeping its equilibrium constant fixed. The higher the degree of rate control for the net reaction rate, the larger impact that reaction has on the overall TOF. This plot is only available when the Calculate degree of rate control option is selected in the Microkinetic Modeling Panel and the calculation reached a steady state.

  • Reaction Order—Displays a bar plot of the reaction order for all gas/solute species. This plot is only available when the Calculate reaction order option is selected in the Microkinetic Modeling Panel and the calculation reached a steady state.

  • Degree of Selectivity Control—Displays a bar plot of the degree of selectivity control for all specified options. See the X-axis options for additional plot specifications. The degree of selectivity control is calculated by differentiating the selectivity of a given product at the steady state by the forward and reverse rate constants of a given reaction while keeping its equilibrium constant fixed. This plot is only available when the Calculate degree of selectivity control option is selected in the Microkinetic Modeling Panel and the calculation reached a steady state.

X-axis options

Only present in the Degree of Rate Control and Degree of Selectivity Control plot type.

Reaction name option

Plot the degree of rate/selectivity control for each reaction in the network.

For the Degree of Rate Control plot type, choose between Net reaction rate and Net formation of species for the Rate being differentiated options. The Net reaction rate plots the degree of rate control versus all of the differentiating reactions. The Net formation of species option and menu plots the degree of rate control of the selected species versus all of the differentiating reactions.

Species option

Plot the degree of rate/selectivity control of all species taken with respect to the selected reaction.

Y-axis option and text box

Choose to plot log10 of the y-axis data. The increasing small values to this power text box is available when this option is selected. Only negative integer values are allowed. Data visualization is improved with this option selected for data sets which span many orders of magnitude.

Plot toolbar

The toolbar has tools for manipulating the plot and for saving images. The buttons that are common to all plot toolbars are described in the Plot Toolbar topic.

Status bar

Use the Reset button to reset the panel to its default settings and clear any data from the panel. If the panel has a Job toolbar, you can also reset the panel from the Settings button menu.

If you can submit a job from the panel, the status bar displays information about the current job settings and status for the panel. The settings include the job name, task name and task settings (if any), number of subjobs (if any) and the host name and job incorporation setting. The job status can include messages about job start, job completion and incorporation.

The status bar also contains the Help button , which opens an option menu with choices to open the help topic for the panel (Documentation), launch Maestro Assistant, or if available, choose from an option menu of Tutorials. If the panel is used by one or more tutorials, hover over the Tutorials option to display a list of tutorials. Choosing a tutorial opens the tutorial topic.

Related Topics

• Microkinetic Modeling Panel