Merge pull request #85 from dlparkhurst/mix_error

Mix error
usgs-coupled · Nov 20, 2024 · a6eeb61 · a6eeb61
2 parents c33694e + 4f5334f
commit a6eeb61
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diff --git a/database/Amm.dat b/database/Amm.dat
@@ -316,11 +316,11 @@ AmmH+ = Amm + H+
 	-dw 2.28e-9
 AmmH+ + SO4-2 = AmmHSO4-
 #NH4+ + SO4-2 = NH4SO4-
-	-gamma 6.54 -0.08
-	-log_k 1.106;	-delta_h 4.3 kcal
-	-Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339
-	-viscosity 0.24 0 0 3.3e-3 -0.1 0.528 0.748
-	-dw 1.35e-9 500 12.5 3 -1
+	-gamma 2.08 -0.0416
+	-log_k	1.211; -delta_h 8.56 kJ
+	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
+	-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
+	-dw 0.9e-9 100 2.1 2 0
 H3BO3 = H2BO3- + H+
 	-log_k -9.24
 	-delta_h 3.224 kcal

diff --git a/database/phreeqc.dat b/database/phreeqc.dat
@@ -320,11 +320,11 @@ NH4+ = NH3 + H+
 	-dw 2.28e-9
 #AmmH+ + SO4-2 = AmmHSO4-
 NH4+ + SO4-2 = NH4SO4-
-	-gamma 6.54 -0.08
-	-log_k 1.106;	-delta_h 4.3 kcal
-	-Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339
-	-viscosity 0.24 0 0 3.3e-3 -0.1 0.528 0.748
-	-dw 1.35e-9 500 12.5 3 -1
+	-gamma 2.08 -0.0416
+	-log_k	1.211; -delta_h 8.56 kJ
+	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
+	-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
+	-dw 0.9e-9 100 2.1 2 0
 H3BO3 = H2BO3- + H+
 	-log_k -9.24
 	-delta_h 3.224 kcal

diff --git a/database/phreeqc_rates.dat b/database/phreeqc_rates.dat
@@ -316,11 +316,11 @@ NH4+ = NH3 + H+
 	-dw 2.28e-9
 #AmmH+ + SO4-2 = AmmHSO4-
 NH4+ + SO4-2 = NH4SO4-
-	-gamma 6.54 -0.08
-	-log_k 1.106;	-delta_h 4.3 kcal
-	-Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339
-	-viscosity 0.24 0 0 3.3e-3 -0.1 0.528 0.748
-	-dw 1.35e-9 500 12.5 3 -1
+	-gamma 2.08 -0.0416
+	-log_k	1.211; -delta_h 8.56 kJ
+	-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
+	-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
+	-dw 0.9e-9 100 2.1 2 0
 H3BO3 = H2BO3- + H+
 	-log_k -9.24
 	-delta_h 3.224 kcal

diff --git a/mytest/NH4_2_SO4 b/mytest/NH4_2_SO4
@@ -1,6 +1,5 @@
 # Handbook of Chemistry data
-#PRINT; -reset false
-database ../database/Amm.dat
+DATABASE ../database/Amm.dat
 SELECTED_OUTPUT 101
     -file                 NH4_2_SO4_101.sel
 USER_PUNCH 101
@@ -9,7 +8,7 @@ USER_PUNCH 101
 10 PUNCH STR_F$(MU, 20, 12)
 20 PUNCH STR_F$(SC, 20, 10)
     -end
-END
+#PRINT; -reset false
 SOLUTION_SPREAD
 temp 20
 -units mmol/L
@@ -45,7 +44,7 @@ USER_GRAPH 1;# -active false
 10  DATA 1.0012,  1.0042,  1.0101,  1.0160,  1.0220,  1.0279,  1.0338,  1.0397,  1.0456,  1.0515,  1.0574,  1.0691,  1.0808,  1.0924,  1.1039,  1.1154,  1.1269,  1.1383,  1.1496 # rho
 20  dim dens(50) : restore 10 : for i = 1 to cell_no : read dens(i) : next i
 30  DATA  1.006,  1.012,  1.025,  1.039,  1.055,  1.071,  1.088,  1.106,  1.125,  1.145,  1.166,  1.208,  1.253,  1.302,  1.356,  1.418,  1.487,  1.563,  1.647 # visc/visc_0
-40  dim v_v0(50) : restore 30 : for i = 1 to cell_no : read v_v0(i) : next i 
+40  dim v_v0(50) : restore 30 : for i = 1 to cell_no : read v_v0(i) : next i
 50  DATA  7.4,  14.2,  25.7,  36.7,  47.2,  57.4,  67.4,  77,  86.3,  95.5,  105,  122,  139,  156,  171,  185,  198,  210,  220 #  sc*1e3
 60  dim cond(50) : restore 50 : for i = 1 to cell_no : read cond(i) : next i
 62  put((1 - rho / dens(cell_no))^2 + get(1), 1) : put((1 - viscos / viscos_0 / v_v0(cell_no ))^2 + get(2), 2) : put((1 - sc / 1e3 / cond(cell_no ))^2 + get(3), 3)
@@ -56,9 +55,9 @@ USER_GRAPH 1;# -active false
 80  plot_xy x, rho, symbol = None,             color = Red
 90  plot_xy x, viscos / viscos_0 , symbol = None,  color = Green
 100 plot_xy x, sc / 1e3, symbol = None,        color = Blue, y_axis = 2
-130 if cell_no < 19 then end 
+130 if cell_no < 19 then end
 140 print 's.d. in density ',      str_f$((get(1) / 18)^0.5 * 100, 0, 2) + ' %'
-150 print 's.d. in viscosity ',    str_f$((get(2) / 18)^0.5 * 100, 0, 2) + ' %' 
+150 print 's.d. in viscosity ',    str_f$((get(2) / 18)^0.5 * 100, 0, 2) + ' %'
 160 print 's.d. in conductivity ', str_f$((get(3) / 18)^0.5 * 100, 0, 2) + ' %'
 
 USER_GRAPH 2; -active false