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116 lines
3.9 KiB
Plaintext
116 lines
3.9 KiB
Plaintext
TITLE Example 7.--Organic decomposition with fixed-pressure and
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fixed-volume gas phases
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SOLUTION_MASTER_SPECIES
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N(-3) NH4+ 0.0 N
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SOLUTION_SPECIES
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NH4+ = NH3 + H+
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log_k -9.252
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delta_h 12.48 kcal
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-analytic 0.6322 -0.001225 -2835.76
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NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
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log_k 119.077
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delta_h -187.055 kcal
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-gamma 2.5000 0.0000
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PHASES
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NH3(g)
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NH3 = NH3
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log_k 1.770
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delta_h -8.170 kcal
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SOLUTION 1
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EQUILIBRIUM_PHASES 1
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Calcite
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CO2(g) -1.5
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SAVE solution 1
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SELECTED_OUTPUT
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-reset false
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-file ex7.sel
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-simulation true
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-state true
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-reaction true
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-si CO2(g) CH4(g) N2(g) NH3(g)
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-gas CO2(g) CH4(g) N2(g) NH3(g)
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END
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# Simulation 2: Decomposition of organic matter, CH2O(NH3).07,
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# at fixed pressure of 1.1 atm
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USE solution 1
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GAS_PHASE 1 Fixed-pressure gas phase
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-fixed_pressure
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-pressure 1.1
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CO2(g) 0.0
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CH4(g) 0.0
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N2(g) 0.0
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H2O(g) 0.0
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REACTION 1
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CH2O(NH3)0.07 1.0
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1. 2. 3. 4. 8. 16. 32 64. 125. 250. 500. 1000. mmol
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USER_GRAPH 1 Example 7
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-headings Fixed_Pressure: CH4 CO2 N2 H2O #Volume
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-chart_title "Gas Composition"
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-axis_titles "Organic matter reacted, in millimoles" \
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"Log(Partial pressure, in atmospheres)" "Volume, in liters"
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-axis_scale x_axis 1 1e3 auto auto log
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-axis_scale y_axis -5.0 1.0 1 1
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-connect_simulations false
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-start
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10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100
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20 mM_OM = RXN * 1e3
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30 PLOT_XY -10, -10, line_width = 0, symbol_size = 0
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40 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = XCross
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50 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = XCross
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60 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = XCross
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70 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = XCross
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100 REM end of program
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-end
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USER_GRAPH 2 Example 7
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-headings Fixed_P:...Pressure Fixed_P:...Volume
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-chart_title \
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"Total Gas Pressure and Volume"
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-axis_titles "Organic matter reacted, in millimoles" \
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"Log(Pressure, in atmospheres)" "Volume, in liters"
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-axis_scale x_axis 1 1e3 auto auto log
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-axis_scale y_axis -5.0 1.0 1 1
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-axis_scale y2_axis 1e-3 1e5 auto auto log
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-connect_simulations false
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-start
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10 IF GAS("CH4(g)") < 1e-10 THEN GOTO 100
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20 mM_OM = RXN * 1e3
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30 moles = (GAS("CH4(g)") + GAS("CO2(g)") + GAS("N2(g)") + GAS("H2O(g)"))
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40 vol = moles * 0.08207 * TK / 1.1
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50 PLOT_XY mM_OM, LOG10(1.1), color = Magenta, symbol = XCross
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60 PLOT_XY mM_OM, vol, color = Cyan, symbol = XCross, y_axis = 2
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100 REM end of program
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-end
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END
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# Simulation 3: Decomposition of organic matter, CH2O(NH3).07,
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# at fixed volume of 23.19 L
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USE solution 1
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USE reaction 1
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GAS_PHASE 1 Fixed volume gas phase
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-fixed_volume
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-volume 23.19
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CO2(g) 0.0
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CH4(g) 0.0
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N2(g) 0.0
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H2O(g) 0.0
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-equilibrate 1
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USER_GRAPH 1
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-headings Fixed_Volume: CH4 CO2 N2 H2O
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-start
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10 mM_OM = RXN * 1e3
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20 PLOT_XY -10, -10, line_width = 0, symbol_size = 0
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30 PLOT_XY mM_OM, SI("CH4(g)"), color = Black, symbol = Circle
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40 PLOT_XY mM_OM, SI("CO2(g)"), color = Red, symbol = Circle
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50 PLOT_XY mM_OM, SI("N2(g)"), color = Teal, symbol = Circle
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60 PLOT_XY mM_OM, SI("H2O(g)"), color = Blue, symbol = Circle, symbol_size = 5
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-end
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USER_GRAPH 2
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-headings Fixed_V:...Pressure Fixed_V:...Volume
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-start
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10 mM_OM = RXN * 1e3
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20 tot_p = SR("CH4(g)") + SR("CO2(g)") + SR("N2(g)") + SR("H2O(g)")
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30 PLOT_XY mM_OM, LOG10(tot_p), color = Magenta, symbol = Circle
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40 PLOT_XY mM_OM, 23.19, color = Cyan, line_width = 1 symbol = Circle, y_axis = 2
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-end
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END
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