0729

.gitignore

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+/bin/*
+/models_folder/*
+/official_examples/*

README.md

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+# pht3d-examples
+
+This repository contains a Python project that runs the 13 examples from the PHT3D official tutorial using [Flopy](https://github.com/modflowpy/flopy) and [PHT3D](https://www.pht3d.org/) together. The integration is achieved using the [pht3d_fsp](https://github.com/SLS-github/PHT3D-FSP) module developed by Stephan L. Seibert.
+
+Currently, 12 out of the 13 examples run successfully and produce results consistent with the documentation. The 11th example is not yet working correctly.

bin/.gitignore

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+*
+!.gitignore

data/case1/pht3d_datab.dat

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+SOLUTION_MASTER_SPECIES
+#
+#element species        alk     gfw_formula     element_gfw
+#
+H        H+             -1.     H               1.008
+H(0)     H2             0.0     H
+H(1)     H+             -1.     0.0
+E        e-             0.0     0.0             0.0
+O        H2O            0.0     O               16.00
+O(0)     O2             0.0     O
+O(-2)    H2O            0.0     0.0
+Na       Na+            0.0     Na              22.9898
+Cl       Cl-            0.0     Cl              35.453
+Species  Species        0.0     Species          1.0
+
+
+
+
+SOLUTION_SPECIES
+
+H+ = H+
+        log_k           0.000
+        -gamma          9.0000    0.0000
+e- = e-
+        log_k           0.000
+H2O = H2O
+        log_k           0.000
+Na+ = Na+
+        log_k           0.000
+Cl- = Cl-
+        log_k           0.000
+Species  = Species
+        log_k           0.0
+
+
+H2O = OH- + H+
+        log_k           -14.000
+        delta_h 13.362  kcal
+        -analytic       -283.971       -0.05069842  13323.0    102.24447      -1119669.0
+        -gamma    3.5000    0.0000
+
+2 H2O = O2 + 4 H+ + 4 e-
+        log_k           -86.08
+        delta_h 134.79 kcal
+
+2 H+ + 2 e- = H2
+        log_k           -3.15
+        delta_h -1.759 kcal
+
+Na+ + H2O = NaOH + H+
+        log_k           -14.180
+
+PHASES
+
+O2(g)
+        O2 = O2
+        log_k           -2.960
+        delta_h -1.844  kcal
+
+H2(g)
+        H2 = H2
+        log_k           -3.150
+        delta_h -1.759  kcal
+
+H2O(g)
+	H2O = H2O
+	log_k 		1.51
+	delta_h		-44.03   kJ
+
+RATES
+
+##########
+#PCE                
+##########
+#
+Species          
+-start
+10  mSpecies = tot("Species")
+20  if (mSpecies <= 1e-12) then goto 200
+22  k_mon = 0.5
+24  v_max = 4.77e-03 / 86400
+30  rate = v_max * mSpecies/(k_mon + mSpecies)
+#40  moles = rate * m * (m/m0) * time
+40  moles = rate * time
+#50  if (moles > m) then moles = m
+50  if (moles > mSpecies) then moles = mSpecies
+200 SAVE moles
+-end
+
+
+END