multi_solute
Test Multi-Solute Transport with Chemical Reaction
The test case is constructed from the VV Test Suite multi_solute model problem. It uses the trac and trxn macros and is a comparison of FEHM and PDREACT Solution for Concentration vs Time. Test compares the generated tracer files to old tracer files known to be correct. All concentraction values are tested.
Test Cases for Multi-Solute Transport with Chemical Reaction - trac macro
Species Co_aq
Species Fe_aq
Species EDTA_aq
Species CoEDTA_aq
Species FeEDTA_aq
Species CoEDTA_s
Species Co_s
Species FeEDTA_s
Multi-Solute Transport with Chemical Reaction - trxn macro
Species Co_aq
Species Fe_aq
Species EDTA_aq
Species CoEDTA_aq
Species FeEDTA_aq
Species CoEDTA_s
Species Co_s
Species FeEDTA_s
Comparison files:
multi_solute_trac_Cobalt[aq].trc multi_solute_trxn_Cobalt_s.trc multi_solute_trac_Cobalt[s].trc multi_solute_trxn_Cobalt.trc multi_solute_trac_Co-EDTA[aq].trc multi_solute_trxn_Co-EDTA_a.trc multi_solute_trac_Co-EDTA[s].trc multi_solute_trxn_Co-EDTA_s.trc multi_solute_trac_EDTA[aq].trc multi_solute_trxn_EDTA.trc multi_solute_trac_Fe-EDTA[aq].trc multi_solute_trxn_Fe-EDTA_a.trc multi_solute_trac_Fe-EDTA[s].trc multi_solute_trxn_Fe-EDTA_s.trc multi_solute_trac_FreeIon_Cobalt[aq].trc multi_solute_trxn_FreeIon_Cobalt.trc multi_solute_trac_FreeIon_EDTA[aq].trc multi_solute_trxn_FreeIon_EDTA.trc multi_solute_trac_FreeIon_Iron[aq].trc multi_solute_trxn_FreeIon_Iron.trc multi_solute_trac_Iron[aq].trc multi_solute_trxn_Iron.trc
Test Directory: FEHM/fehmpytests/multi_solute
Example File multi_solute.in
COMPARE FEHMN and PDREACT: Linear Sorption w/ Surface Exchange
cond
1 202 1 2.7 2.7 2.7
ctrl
50 1e-6 8
1 202 1 2
1 0 0.5
25 2. 1.e-10 1.e-1
1 0
flow
1 202 101 -0.05556 -25 0
101 202 101 1. -25 -1
init
1. 25 25 0 1000 25 0 0
node
1
202
hist
concentration
end
perm
1 202 1 5.0e-13 5.0e-30 5.0e-30
rock
1 202 1 1500 1000 0.4
sol
1 -1
time
1.e-6 7.25 1000 10 92 11
# solute 1: Total Cobalt Concentration
# solute 2: Total Iron Concentration
# solute 3: Total EDTA Concentration
# solute 4: CoEDTA adsorbed concentration
# solute 5: Co adsorbed concentration
# solute 6: FeEDTA adsorbed concentration
trac
1.d-80 1.0 1.e-6 0.5
1. 2000 1.0 2000
5 5.0 1.e-6 2.8333e-3
6
1
1 0. 0. 1. 1.e-9 .05 1.e-34 1.e-34
1 202 1 1
1 202 101 3.1623e-5 1.0 4.16667
1
1 0. 0. 1. 1.e-9 .05 1.e-34 1.e-34
1 202 1 1
1 202 101 1.e-13 1.0 4.16667
1
1 0. 0. 1. 1.e-9 .05 1.e-34 1.e-34
1 202 1 1
1 202 101 3.1623e-5 1.0 4.16667
0
0
0
rxn
** NCPLX, NUMRXN
2,4
** Coupling of the aqueous components (dRi/dUj)
2
1 0 1
0 1 0
** IDCPNT(IC),CPNTNAM(IC),IFXCONC(IC),CPNTPRT(IC) (comp,name,cond.; NCPNT rows)
1 Cobalt[aq] 0 0 1.e-9
2 Iron[aq] 0 0 1.e-9
3 EDTA[aq] 0 0 1.e-9
** IDCPLX(IX), CPLXNAM(IX),CPLXPRT(IX) (ID # and name of complex, NCPLX rows)
101 Co-EDTA[aq] 0
102 Fe-EDTA[aq] 0
** IDIMM(IM), IMMNAM(IM),IMMPRT(IM)(ID # and name of immoblie spec, NIMM rows)
1 Co-EDTA[s] 0
2 Fe-EDTA[s] 0
3 Cobalt[s] 0
** IDVAP(IV), VAPNAM(IM), VAPPRT(IV) (ID # and name of vapor spec, NVAP rows)
** Skip nodes
0
** RSDMAX
1.0e-10
**** Chemical reaction information for equilibrium reactions ******
** LOGKEQ (=0 if stability constants are given as K, =1 if given as log(K))
0
** CKEQ(IX) ,HEQ(IX) (Stability constants and Enthaplys, NCPLX rows)
1.0e+18 0
6.31e+27 0
** STOIC(IX,IC) (Stoichiometric coeff: NCPLX rows, NCPNT columns)
1.0 0.0 1.0
0.0 1.0 1.0
** LINEAR KINETIC REACTION (type 1) **
1
** Where does the reaction take place? **
1 0 0
** Aqueous Component/Complex #, Solid Component #
101 1
** Distribution coeffienct (kg water/ kg rock) **
0.533
** Mass transfer coefficient (1/hr) **
1.0
** LINEAR KINETIC REACTION (type 1) **
1
** Where does the reaction take place? **
1 0 0
** Aqueous Component/Complex #, Solid Component #
1 3
** Distribution coeffienct (kg rock/ kg water) **
5.07
** Mass transfer coefficient (1/hr) **
1.0
** LINEAR KINETIC REACTION (type 1) **
1
** Where does the reaction take place? **
1 0 0
** Aqueous Component/Complex #, Solid Component #
102 2
** Distribution coeffienct (kg rock/ kg water) **
0.427
** Mass transfer coefficient (1/hr) **
1.0
** GENERAL EXCHANGE REACTION (type 3) **
3
** Where does the reaction take place? **
1 0 0
** # of solid, liquid and vapor species **
3 0 0
** forward and reverse rate constants (1/hr) **
1.26e-2 0
** Solid Species in reaction **
1 2 3
** Stoichiometry **
1.0 -1.0 -1.0
coor n/a
202
1 0.00000 1.00000 0.00000
2 0.10000 1.00000 0.00000
3 0.20000 1.00000 0.00000
4 0.30000 1.00000 0.00000
5 0.40000 1.00000 0.00000
6 0.50000 1.00000 0.00000
7 0.60000 1.00000 0.00000
8 0.70000 1.00000 0.00000
9 0.80000 1.00000 0.00000
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12 1.10000 1.00000 0.00000
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25 2.40000 1.00000 0.00000
26 2.50000 1.00000 0.00000
27 2.60000 1.00000 0.00000
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29 2.80000 1.00000 0.00000
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31 3.00000 1.00000 0.00000
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34 3.30000 1.00000 0.00000
35 3.40000 1.00000 0.00000
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41 4.00000 1.00000 0.00000
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45 4.40000 1.00000 0.00000
46 4.50000 1.00000 0.00000
47 4.60000 1.00000 0.00000
48 4.70000 1.00000 0.00000
49 4.80000 1.00000 0.00000
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51 5.00000 1.00000 0.00000
52 5.10000 1.00000 0.00000
53 5.20000 1.00000 0.00000
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55 5.40000 1.00000 0.00000
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67 6.60000 1.00000 0.00000
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100 9.90000 1.00000 0.00000
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108 0.60000 0.00000 0.00000
109 0.70000 0.00000 0.00000
110 0.80000 0.00000 0.00000
111 0.90000 0.00000 0.00000
112 1.00000 0.00000 0.00000
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114 1.20000 0.00000 0.00000
115 1.30000 0.00000 0.00000
116 1.40000 0.00000 0.00000
117 1.50000 0.00000 0.00000
118 1.60000 0.00000 0.00000
119 1.70000 0.00000 0.00000
120 1.80000 0.00000 0.00000
121 1.90000 0.00000 0.00000
122 2.00000 0.00000 0.00000
123 2.10000 0.00000 0.00000
124 2.20000 0.00000 0.00000
125 2.30000 0.00000 0.00000
126 2.40000 0.00000 0.00000
127 2.50000 0.00000 0.00000
128 2.60000 0.00000 0.00000
129 2.70000 0.00000 0.00000
130 2.80000 0.00000 0.00000
131 2.90000 0.00000 0.00000
132 3.00000 0.00000 0.00000
133 3.10000 0.00000 0.00000
134 3.20000 0.00000 0.00000
135 3.30000 0.00000 0.00000
136 3.40000 0.00000 0.00000
137 3.50000 0.00000 0.00000
138 3.60000 0.00000 0.00000
139 3.70000 0.00000 0.00000
140 3.80000 0.00000 0.00000
141 3.90000 0.00000 0.00000
142 4.00000 0.00000 0.00000
143 4.10000 0.00000 0.00000
144 4.20000 0.00000 0.00000
145 4.30000 0.00000 0.00000
146 4.40000 0.00000 0.00000
147 4.50000 0.00000 0.00000
148 4.60000 0.00000 0.00000
149 4.70000 0.00000 0.00000
150 4.80000 0.00000 0.00000
151 4.90000 0.00000 0.00000
152 5.00000 0.00000 0.00000
153 5.10000 0.00000 0.00000
154 5.20000 0.00000 0.00000
155 5.30000 0.00000 0.00000
156 5.40000 0.00000 0.00000
157 5.50000 0.00000 0.00000
158 5.60000 0.00000 0.00000
159 5.70000 0.00000 0.00000
160 5.80000 0.00000 0.00000
161 5.90000 0.00000 0.00000
162 6.00000 0.00000 0.00000
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164 6.20000 0.00000 0.00000
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166 6.40000 0.00000 0.00000
167 6.50000 0.00000 0.00000
168 6.60000 0.00000 0.00000
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170 6.80000 0.00000 0.00000
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172 7.00000 0.00000 0.00000
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175 7.30000 0.00000 0.00000
176 7.40000 0.00000 0.00000
177 7.50000 0.00000 0.00000
178 7.60000 0.00000 0.00000
179 7.70000 0.00000 0.00000
180 7.80000 0.00000 0.00000
181 7.90000 0.00000 0.00000
182 8.00000 0.00000 0.00000
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184 8.20000 0.00000 0.00000
185 8.30000 0.00000 0.00000
186 8.40000 0.00000 0.00000
187 8.50000 0.00000 0.00000
188 8.60000 0.00000 0.00000
189 8.70000 0.00000 0.00000
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192 9.00000 0.00000 0.00000
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194 9.20000 0.00000 0.00000
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202 10.00000 0.00000 0.00000
0 0.00000 0.00000 0.00000
elem
4 100 0
1 102 103 2 1
2 103 104 3 2
3 104 105 4 3
4 105 106 5 4
5 106 107 6 5
6 107 108 7 6
7 108 109 8 7
8 109 110 9 8
9 110 111 10 9
10 111 112 11 10
11 112 113 12 11
12 113 114 13 12
13 114 115 14 13
14 115 116 15 14
15 116 117 16 15
16 117 118 17 16
17 118 119 18 17
18 119 120 19 18
19 120 121 20 19
20 121 122 21 20
21 122 123 22 21
22 123 124 23 22
23 124 125 24 23
24 125 126 25 24
25 126 127 26 25
26 127 128 27 26
27 128 129 28 27
28 129 130 29 28
29 130 131 30 29
30 131 132 31 30
31 132 133 32 31
32 133 134 33 32
33 134 135 34 33
34 135 136 35 34
35 136 137 36 35
36 137 138 37 36
37 138 139 38 37
38 139 140 39 38
39 140 141 40 39
40 141 142 41 40
41 142 143 42 41
42 143 144 43 42
43 144 145 44 43
44 145 146 45 44
45 146 147 46 45
46 147 148 47 46
47 148 149 48 47
48 149 150 49 48
49 150 151 50 49
50 151 152 51 50
51 152 153 52 51
52 153 154 53 52
53 154 155 54 53
54 155 156 55 54
55 156 157 56 55
56 157 158 57 56
57 158 159 58 57
58 159 160 59 58
59 160 161 60 59
60 161 162 61 60
61 162 163 62 61
62 163 164 63 62
63 164 165 64 63
64 165 166 65 64
65 166 167 66 65
66 167 168 67 66
67 168 169 68 67
68 169 170 69 68
69 170 171 70 69
70 171 172 71 70
71 172 173 72 71
72 173 174 73 72
73 174 175 74 73
74 175 176 75 74
75 176 177 76 75
76 177 178 77 76
77 178 179 78 77
78 179 180 79 78
79 180 181 80 79
80 181 182 81 80
81 182 183 82 81
82 183 184 83 82
83 184 185 84 83
84 185 186 85 84
85 186 187 86 85
86 187 188 87 86
87 188 189 88 87
88 189 190 89 88
89 190 191 90 89
90 191 192 91 90
91 192 193 92 91
92 193 194 93 92
93 194 195 94 93
94 195 196 95 94
95 196 197 96 95
96 197 198 97 96
97 198 199 98 97
98 199 200 99 98
99 200 201 100 99
100 201 202 101 100
0 0 0 0 0
stop