403 Poyntz Avenue, Suite B Manhattan, KS PetraSim Example Manual
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1 403 Poyntz Avenue, Suite B Manhattan, KS PetraSim Example Manual July 2007
2 TMVOC Example Guide
3
4 Table of Contents Description... 1 Specify the Simulator Mode... 1 Create the Model Boundary... 1 Create the Grid... 2 Global Properties... 2 Edit VOC Data... 3 Change CHEMP.4 Data... 3 Change CHEMP.5 Data... 4 Change CHEMP.6 Data... 4 Change CHEMP.7 Data... 4 Add to Active VOC List... 5 Material Properties... 5 Define Additional Material Data... 6 Initial Conditions... 6 Edit Grid... 7 Solution Controls... 9 Output Controls Saving TMVOC Analysis View Results View Cell Time History Plots iv
5 List of Figures 1.1. Insert title here Model Boundary Thermophysical Properties New Compound Edit CHEMP.4 Data Global Properties Material Data Initial Conditions Edit Cell Data Grid Editor Solution Controls Output Controls D Results Time history plot of oil saturation in center cell v
6 Chapter 1. Description This example is Problem No. 2 (*rblm*) - "1-3 Buckley-Leverette Flow" - as described in "TMVOC, A Numerical Simulator for Three-Phase Non-Isothermal Flows of Multicomponent Hydrocarbon Mixtures in Saturated-Unsaturated Heterogeneous Media," Pruess and Battistelli, LBNL-49375, The geometry of the problem is given below. A horizontal column, m long is divided into 40 elements. The column is filled with an initial mixture of NAPL and water. Water is injected at one end and, at the other end, a single cell is used to define a constant boundary condition. Figure 1.1. Insert title here Specify the Simulator Mode 1. On the File menu, click Preferences On the Simulator Mode list, select TMVOC. 3. Click OK 4. On the File menu, click New... to create a new TMVOC model. Create the Model Boundary 1. On the Model menu, click Define Boundary In the X max box, type In the Y max box, type In the Z min box, type -1.0, and in the Z max box, type
7 5. Click OK. Figure 1.2. Model Boundary Create the Grid 1. On the Model menu, click Create Grid In the X cells box, type In the Y cells box, type In the Z cells box, type Click OK. Global Properties 1. On the Properties menu, click Global Properties In the Name box, type TMVOC Problem Click the EOS tab. 4. Select the Isothermal Mode check box. 5. Click Edit Options In the Air Solubility Correlation list, select Kh=1010(Pa) Independent of Temperature. 7. Click OK to close the Thermophysical Properties dialog. 2
8 Figure 1.3. Thermophysical Properties Edit VOC Data The VOC (NAPL) used in this example is not chemically active, so it is necessary to create a new VOC with some modifications. To create a new VOC: 1. Click Edit VOC Data. 2. Click New. 3. In the Name box, type Chlorobenzene Modified. 4. In the Based On list, select Chlorobenzene (STD). 5. Click OK. Figure 1.4. New Compound Change CHEMP.4 Data 1. Click the CHEMP.4 tab near the top of the Edit VOC Data dialog. 2. In the Reference Density for NAPL box, type In the Reference Temperature for NAPL box, type In the Reference Binary Diffusivity of VOC in Air box, type 8.0E-6. 3
9 5. In the Reference Binary Temperature for Gas Diffusivity box, type In the Chemical Diffusivity box, type 1.0. Figure 1.5. Edit CHEMP.4 Data Change CHEMP.5 Data 1. Click the CHEMP.5 tab. 2. In the VLOA box, type In the VLOB box, type In the VLOC box, type In the VLOD box, type Change CHEMP.6 Data 1. Click the CHEMP.6 tab. 2. In the SOLA box, type 1.06E-7. Change CHEMP.7 Data 1. Click the CHEMP.7 tab. 2. In the Chemical Organic Carbon Partition Coef. box, type In the Default Fraction of Organic Compound in Soil box, type
10 4. Click OK to close the Edit VOC Data dialog. Add to Active VOC List 1. Select Chlorobenzene Modified in the VOC Library list. 2. Click the right arrow (-->) to move the selection to the Active Simulation VOCs list. 3. Click OK to close the Global Properties dialog. Figure 1.6. Global Properties Material Properties 1. On the Properties menu, click Materials In the Name box, type DIRT1. 3. In the Porosity box, type In the X, Y, Z Permeability boxes, type 2.96E In the Wet Heat Conductivity box, type
11 Figure 1.7. Material Data Define Additional Material Data 1. Click the Additional Material Data button. 2. In the Relative Permeability box, select Faust (1985). 3. Click the Misc tab. 4. In the Pore Compressibility box, type 1.0E-8 5. Click OK to close the Additional Material Data dialog. 6. Click OK to close the Material Data dialog. Initial Conditions 1. On the Properties menu, click Initial Conditions In the Phase list, select Water and NAPL. 3. In the Pressure box, type 6.895E5. 4. In the Temperature box, type In the Water Saturation box, type In the Mole Fraction box for Chlorobenzene Modified, type Click OK. 6
12 Figure 1.8. Initial Conditions Edit Grid To make it easier to work with this 1D problem, you can scale the Y or Z axes. To scale the Y axis: 1. On the Model menu, click Edit Grid. 2. On the View menu, click Scale Axes. 3. In the Y Factor box, type Click OK. At X=0, water is injected at a constant rate of 150.6E-6 kg/s. To name this cell, specify the water injection, and mark the cell for additional time history output: 1. Click to select the left most cell (id=1). 2. On the Edit menu, click Properties. 3. In the Cell Name box, type Injection. 4. Click the Sources/Sinks tab. 5. In the Available Components list, select Water/Steam. 6. Select the Component is a Source check box. 7
13 7. In the Rate box, type 1.506E In the Enthalpy box, type 8.0E4. 9. Click the Print Options tab. 10. Select the Print Cell Time Dependent Data check box. 11. Click OK to exit out of the Edit Cell Data dialog. Figure 1.9. Edit Cell Data At X=340.8, a fixed state is defined. 1. Click to select the right most cell (id=40). 2. Select Edit Properties In the Cell Name box, type Fixed. 4. In the Type box, select Fixed State. 5. Click the Print Options tab. 6. Select the Print Cell Time Dependent Data check box. 7. Click OK to exit out of the Edit Cell Data dialog. 8
14 To generate additional time history output at the center cell: 1. Click to select a cell near the center (id=19). 2. On the Edit menu, click Properties. 3. In the Cell Name box, type Center. 4. Click the Print Options tab. 5. Select the Print Cell Time Dependent Data check box. 6. Click OK to exit out of the Edit Cell Data dialog. Figure Grid Editor Solution Controls 1. On the Analysis menu, click Solution Controls. 2. In the End Time box, type 1.296E8. 3. In the Max Time Step list, select User Defined. 4. In the Max Time Step box, type 8.64E5. 5. Click OK. 9
15 Figure Solution Controls Output Controls 1. On the Analysis menu, click Output Controls. 2. In the Print and Plot Every # Steps box, type Click the Fluxes and Velocities check box to deselect the option. 4. Click the Add TMVOC Variables check box. 5. Click OK. Figure Output Controls 10
16 Saving 1. On the File menu, click Save. 2. Create a new folder named Buck-lev-flow and in the File name box, type buck-lev-flow. 3. Click Save. TMVOC Analysis View Results 1. On the Analysis menu, click Run TOUGH2. 2. Upon completion, the Simulation Complete dialog will appear. Click OK. 3. Click Close on the Running TOUGH2 dialog. You can view 3D results using the 3D Results dialog. To view 3D results, on the Results menu, click 3D Results. To scale the Z-axis for better visualization: 1. On the Results menu, click 3D Results. 2. On the View menu, click Scale Axes In the Y Factor box, type Click OK. To show slice planes for oil saturation: 1. In the left hand navigation pane, click Slice Planes In the Axis list, select Z. 3. In the Coord box, type Click Close. 1. In the Time list, select 1.296E8. 2. In the Scalar list, select SO. 11
17 Figure D Results View Cell Time History Plots To view 2D time history plots for oil saturation: 1. On the Results menu, select Cell History Plots. 2. In the Variable list, select Soil. 3. In the Cell Name list, select Center (19). 12
18 Figure Time history plot of oil saturation in center cell. 13
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