Tony's changes to example 22

CMakeLists.txt

@@ -1,7 +1,9 @@
 cmake_minimum_required (VERSION 3.9)
 
 SET(phreeqc_EXAMPLES
+co2.dat
 co2.tsv
+co2_VP.dat
 ex1
 ex2
 ex2b

co2.dat

@@ -0,0 +1,84 @@
+P	25.oC	50.oC	75.oC	100oC
+10.7	0.3000
+26.3	0.7068
+35.8	0.9356
+50.1	1.2051
+50.1	1.2203
+75.2	1.3932
+100.2	1.4186
+101.4	1.4339
+136.0	1.4695
+150.4	1.4695
+151.6	1.4898
+176.6	1.5254
+200.5	1.5203
+202.9	1.5610
+249.4	1.5763
+299.5	1.6220
+399.8	1.7237
+9.5		0.1831
+25.3 		0.433
+40.5 		0.612
+50.6 		0.771
+50.7 		0.769
+60.6 		0.908
+68.2 		0.932
+70.8 		0.994
+75.3 		0.989
+76.0 		1.005
+80.8 		1.075
+87.2 		0.999
+90.9 		1.133
+100.9		1.162
+101  		1.176
+101.3		1.180
+101.3		1.143
+101.3		1.121
+111.0		1.191
+121.0		1.214
+122.1		1.188
+126.7		1.194
+141.1		1.231
+147.5		1.257
+147.5		1.253
+152.0		1.234
+152.0		1.191
+176.8		1.285
+200  		1.307
+201  		1.334
+202.7		1.300
+301  		1.431
+304.0		1.398
+405.3		1.485
+500  		1.599
+608  		1.639
+709.3		1.710
+8.4			0.0864
+25.1			0.3051
+51.3			0.5695
+75.2			0.7576
+101.4			0.9153
+150.4			1.0983
+199.3			1.1898
+201.7			1.1898
+299.5			1.3119
+399.8			1.4237
+699.3			1.6729
+3.2				0.025
+5.9				0.054
+9.1				0.088
+11.8				0.116
+14.3				0.145
+17.9				0.183
+22.8				0.231
+25.0				0.239
+50.0				0.454
+75.0				0.637
+100.0				0.788
+150.0				1.014
+197.4				1.133
+200.0				1.146
+300.0				1.317
+400.0				1.445
+493.5				1.599
+700.0				1.718

co2_VP.dat

@@ -0,0 +1,140 @@
+Vm	25ｺC	50ｺC	100ｺC	150ｺC
+1.195	18.537
+0.955	22.572
+0.796	26.371
+0.684	29.865
+0.596	33.307
+0.528	36.494
+0.476	39.407
+0.432	42.170
+0.490	38.585
+0.324	50.489
+0.246	57.871
+0.200	62.155
+0.058	74.739
+0.053	109.870
+0.049	180.783
+0.046	308.620
+0.043	523.452
+0.040	864.844
+0.038	1325.170
+0.188	63.114
+0.186	63.247
+0.184	63.403
+0.180	63.451
+0.175	63.446
+0.163	63.450
+0.119	63.468
+0.077	63.467
+0.077	63.456
+0.062	63.474
+0.062	63.513
+0.062	63.593
+0.062	63.760
+0.062	64.151
+0.061	65.259
+0.061	65.370
+0.060	67.514
+0.190	62.946
+0.186	63.231
+0.184	63.377
+0.178	63.450
+0.114	63.462
+0.068	63.459
+0.062	63.550
+0.062	64.073
+	
+1.195		20.445
+0.955		25.026
+0.796		29.397
+0.684		33.475
+0.596		37.559
+0.528		41.400
+0.476		44.982
+0.324		59.524
+0.246		70.782
+0.200		79.158
+0.168		85.738
+0.146		90.682
+0.132		94.048
+0.119		97.232
+0.109		100.111
+0.109		100.118
+0.099		103.257
+0.091		106.665
+0.084		110.491
+0.078		115.297
+0.073		121.776
+0.068		130.848
+0.064		142.376
+0.064		145.229
+0.058		180.898
+0.053		245.038
+0.049		350.279
+0.046		518.686
+0.043		781.537
+0.040		1178.980
+0.038		1697.790
+	
+1.195			24.2483
+0.955			29.8914
+0.796			35.3693
+0.684			40.5672
+0.596			45.863
+0.528			50.959
+0.476			55.798
+0.490			54.413
+0.324			76.745
+0.246			95.130
+0.200			110.947
+0.168			125.564
+0.146			138.669
+0.132			149.054
+0.119			160.256
+0.109			171.567
+0.099			184.991
+0.091			199.951
+0.084			216.386
+0.078			235.395
+0.073			258.216
+0.068			286.180
+0.064			317.264
+0.064			324.641
+0.058			403.553
+0.053			522.315
+0.049			691.824
+0.043			1289.390
+0.040			1792.290
+0.038			2419.970
+	
+1.195				28.031
+0.955				34.713
+0.796				41.266
+0.684				47.547
+0.596				54.026
+0.528				60.318
+0.476				66.370
+0.490				64.628
+0.324				93.426
+0.246				111.587
+0.200				141.534
+0.168				164.001
+0.146				185.206
+0.132				202.746
+0.119				222.250
+0.109				242.450
+0.109				242.478
+0.099				266.859
+0.091				294.204
+0.084				324.034
+0.078				357.992
+0.073				397.723
+0.068				444.846
+0.064				495.431
+0.064				507.212
+0.058				628.422
+0.053				799.215
+0.049				1030.05
+0.043				1782.41
+0.040				2384.27
+0.038				3117.01

ex22

@@ -1,58 +1,67 @@
-TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure 
+TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure with
-   with Peng-Robinson calc'ns with fixed-volume gas_phase, 25, 50, 75, 100 oC.
+      Peng-Robinson calc`ns with fixed-volume gas_phase, 25, 50, 75, 100, 150 oC.
+#PRINT; -reset false
 SOLUTION 1
 GAS_PHASE 1
     -fixed_volume
     CO2(g) 0
     H2O(g) 0
 REACTION
- CO2 1; 0 27*1
+ CO2 1; 0 31*1
 INCREMENTAL_REACTIONS true
 
-USER_GRAPH 1 Example 22, CO2 solubility at high pressures, 25 - 100C
+USER_GRAPH 1 Example 22,
- -plot_tsv_file co2.tsv
+  -chart_title "CO2 solubility at high pressures, 25 - 100 ºC"
- -axis_titles "Pressure, in atmospheres" \
+ -plot_csv_file co2.dat
-              "CO2 concentration, in moles per kilogram water"
+ -axis_titles "Pressure / atm" "CO2 / (mol/kgw)"
  -axis_scale x_axis 0 500
  -axis_scale y_axis 0 2
  -connect_simulations false
  10 graph_x PR_P("CO2(g)")
  20 graph_y TOT("C(4)")
  -end
-USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 100C
+USER_GRAPH 2 Example 22, P-Vm of CO2 gas, 25 - 150 ºC
- -headings 25C
+ -chart_title "P-Vm of CO2 gas, data from Michels et al., 1935, 1937"
- -axis_titles "Molar volume of CO2 gas, in liters per mole" \
+ -plot_csv_file co2_VP.dat
-              "CO2 pressure, in atmospheres"
+ -axis_titles "molar volume of CO2 gas / (L/mol)" "CO2 pressure / atm"
- -axis_scale x_axis 0 1
+ -axis_scale x_axis 0 0.7
- -axis_scale y_axis 0 500
+ -axis_scale y_axis 0 700
  -connect_simulations false
- 10 plot_xy gas_vm, gas_p symbol = None
+ 10 graph_x gas_vm : graph_y gas_p
- -end
 END
 
 USE solution 1
 USE gas_phase 1
-USE reaction 1
+REACTION
+ CO2 1; 0 29*1
 REACTION_TEMPERATURE 2
  50
-USER_GRAPH 2
- -headings 50C
 END
 
 USE solution 1
 USE gas_phase 1
-USE reaction 1
+REACTION
+ CO2 1; 0 27*1
 REACTION_TEMPERATURE 3
  75
-USER_GRAPH 2
+USER_GRAPH 2; -active false
- -headings 75C
 END
 
 USE solution 1
 USE gas_phase 1
-USE reaction 1
+REACTION
+ CO2 1; 0 28*1
 REACTION_TEMPERATURE 4
  100
-USER_GRAPH 2
+USER_GRAPH 2; -active true
- -headings 100C
+END
+
+USE solution 1
+USE gas_phase 1
+REACTION
+ CO2 1; 0 26*1
+REACTION_TEMPERATURE 5
+ 150
+USER_GRAPH 1; -active false
+USER_GRAPH 2; -active true
 END