1. Materials Studio official tutorial: Cantera module - Research surface reactions 【 4 】 _ Baidu Knowledge ..

Materials Studio official tutorial: Cantera module - Research surface reactions

[4] mainly introduces the steps of setting Cantera flow reactor calculation parameters, running calculations, analyzing results, and viewing Python code. The specific steps are as follows: set Cantera flow reactor calculation parameters to restore default settings: select Tools | Settings Organizer from the menu bar, select Cantera and click the Reset button to close the dialog box. Set PFR parameters: Open the original RuO2xsurface.std data table file. Open the Cantera Calculation dialog box, set the task Task as Plug Flow Reactor, and click the More... button to open the Cantera Plug Flow Reactor dialog box. Set the reactor length to 0.1m, the surface area per meter to 5.0, and the input mass flow rate to 2.0e-7. Close the dialog box. Define units and material parameters: Assuming a porous bed material with a porosity of P, the formula is as follows: VG is the gas volume per meter, and A is the cross-sectional area of the reactor. -The formula for the catalytic surface area (CAV) per volume (m2/m3) is as follows: where AS is the catalytic surface area per meter. Set gas and surface parameters: Gas section: Select the mole fraction Mole fraction and set the temperature to 550K. Add CO and molecular_oxygen to the gas species list, set the CO fraction to 1.0 and the molecular_oxygen fraction to 0.45. Surface section: Set the temperature to 550K. Select cus from the Specifications drop-down list and set the coverage to 0.5. Run the calculation, select the JobControl tab, view the settings, and choose the appropriate gateway location Gatewaylocation and queue. Click the Run button to start calculating the task and close the dialog box. After the calculation is completed, open the RuO2_sturface.txt text document to view the Python execution notification and the summary of thermodynamic properties of gas and surface initial and final states. In addition to the input document, create three files in the RuO2_Surface Cantera PlugFlowReact directory: RuO2_Surface.coti, RuO2_Surface.copy, and the data table RuO2_Surface Results. std, which contains the mole fractions and surface coverage of all substances in each part of the PFR. Draw a graph of the molar fraction of gas-phase substances based on the analysis results: double-click on RuO2xsurfaceCanteraPlugFlowReactRuO2xsurfaceResults. std in Project Explorer to open the file. Hold down the SHIFT key to select columns D to F, hold down the CTRL key to select column A distance (mm), and click the "Quick Plot" button. -Create a chart file named RuO2xsurface Results Scatter plot.xcd in the RuO2xsurface Cantera PlugFlowReact folder, and change its name to Mole Fraction.xcd. -This chart displays the functional relationship between all gas-phase substances and the distance along the reactor. Draw a surface coverage chart: Open the RuO2xsurface Results. std data table as the current document, click on any cell to uncheck it. Hold down the SHIFT key to select columns G to L, hold down the CTRL key to select column A distance (mm), and click the "Quick Plot" button. -Change the name of the chart document to Surface Coverage.xcd. If it does not appear, open the Properties Explorer, set the Filter to Y-axis, use Max/Min values to view the area around Y=0.5, ensure that there are no data points with a cov

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