mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-15 16:18:22 +01:00
d5345a7aee
git-subtree-dir: phreeqc3-examples git-subtree-mainline: 8de0e98ed90bb2b639659c820168ab18c1062992 git-subtree-split: e977363da4c1ae1708ebddca38d5312b6813a337
149 lines
4.4 KiB
Plaintext
149 lines
4.4 KiB
Plaintext
TITLE Example 12a.--Advective and diffusive transport of heat and solutes.
|
|
Constant boundary condition at one end, closed at other.
|
|
The problem is designed so that temperature should equal Na-conc
|
|
(in mmol/kgw) after diffusion. Compares with analytical solution
|
|
for 20-cell and 60-cell models.
|
|
EXCHANGE_SPECIES
|
|
Na+ + X- = NaX
|
|
log_k 0.0
|
|
-gamma 4.0 0.075
|
|
H+ + X- = HX
|
|
log_k -99.
|
|
-gamma 9.0 0.0
|
|
K+ + X- = KX
|
|
log_k 0.0
|
|
-gamma 3.5 0.015
|
|
#
|
|
# 20-cell model, initial conditions
|
|
#
|
|
SOLUTION 0 Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet
|
|
units mol/kgw
|
|
temp 24
|
|
pH 7.0
|
|
pe 12.0 O2(g) -0.67
|
|
Na 24.e-3
|
|
Cl 24.e-3
|
|
SOLUTION 1-19 24.0 mM KNO3
|
|
units mol/kgw
|
|
temp 0 # Incoming solution 0C
|
|
pH 7.0
|
|
pe 12.0 O2(g) -0.67
|
|
K 24.e-3
|
|
N(5) 24.e-3
|
|
EXCHANGE 1-19
|
|
KX 0.048
|
|
SOLUTION 20 Same as soln 0 in cell 20 at closed column end (second type boundary cond)
|
|
units mol/kgw
|
|
temp 24
|
|
pH 7.0
|
|
pe 12.0 O2(g) -0.67
|
|
Na 24.e-3
|
|
Cl 24.e-3
|
|
EXCHANGE 20
|
|
NaX 0.048
|
|
PRINT
|
|
-reset false
|
|
-echo_input true
|
|
-status false
|
|
COPY solution 20 58-60 # for 60-cell model
|
|
COPY exchange 20 58-60 # for 60-cell model
|
|
END
|
|
#
|
|
# 20-cell model, transport
|
|
#
|
|
TRANSPORT # Diffuse 24C, NaCl solution from column ends
|
|
-cells 20
|
|
-shifts 1
|
|
-flow_direction diffusion
|
|
-boundary_conditions constant closed
|
|
-lengths 1.0
|
|
-thermal_diffusion 3.0 # Heat is retarded equal to Na
|
|
-dispersivities 0.0 # No dispersion
|
|
-diffusion_coefficient 0.3e-9 # m^2/s
|
|
-time_step 1.0e+10 # 317 years, 19 substeps will be used
|
|
SELECTED_OUTPUT
|
|
-file ex12a.sel
|
|
-high_precision true
|
|
-reset false
|
|
-distance true
|
|
-temperature true
|
|
USER_PUNCH
|
|
-head Na_mmol K_mmol Cl_mmol error_Cl error_Na
|
|
10 PUNCH TOT("Na")*1000, TOT("K")*1000, TOT("Cl")*1000
|
|
#
|
|
# Calculate deviation from analytical solution for Cl and Na
|
|
#
|
|
20 x = DIST
|
|
30 if (x > 8.5 OR SIM_TIME <= 0) THEN END
|
|
40 IF (ABS(x MOD 0.5) > 1e-3) OR (TC <= 0) THEN END
|
|
50 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911
|
|
60 READ a1, a2, a3, a4, a5, a6
|
|
70 REM calculate error in Cl
|
|
80 z = x / (2*SQRT(3e-10 * SIM_TIME / 1.0))
|
|
90 GOSUB 2000 # erfc(z)...
|
|
100 erfc_Cl = erfc
|
|
110 REM calculate error in Na, 3 times retarded
|
|
120 z = z * SQRT(3.0)
|
|
130 GOSUB 2000 # erfc(z)...
|
|
140 erfc_Na = erfc
|
|
150 REM punch results
|
|
160 error_Cl = 0.024 * erfc_Cl - TOT("Cl")
|
|
170 error_Na = 0.024 * erfc_Na - TOT("Na")
|
|
180 PUNCH error_Cl, error_Na
|
|
190 REM store results
|
|
200 j = x - 0.5
|
|
210 PUT(error_Cl, SIM_NO, j, 1)
|
|
220 PUT(error_Na, SIM_NO, j, 2)
|
|
500 END
|
|
2000 REM calculate erfc...
|
|
2050 b = 1 / (1 + a6 * z)
|
|
2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z))
|
|
2080 RETURN
|
|
|
|
END
|
|
#
|
|
# 60-cell model, initial conditions, when not copied from 20-cell model
|
|
#
|
|
SELECTED_OUTPUT
|
|
-active false # See also PRINT; selected_output false
|
|
SOLUTION 1-57 24.0 mM KNO3
|
|
units mol/kgw
|
|
temp 0 # Incoming solution 0C
|
|
pH 7.0
|
|
pe 12.0 O2(g) -0.67
|
|
K 24.e-3
|
|
N(5) 24.e-3
|
|
EXCHANGE 1-57
|
|
KX 0.048
|
|
END
|
|
#
|
|
# 60-cell model, transport
|
|
#
|
|
TRANSPORT # no need to redefine parameters that don't change from 20 cell model
|
|
-cells 60
|
|
-lengths 0.33333333333333333
|
|
-punch_cells 1-60
|
|
SELECTED_OUTPUT
|
|
-active true # See also PRINT; selected_output false
|
|
END
|
|
#
|
|
# Print comparison with analytical solution for
|
|
# Cl and Na in 20-cell and 60-cell models
|
|
#
|
|
SOLUTION # Initial solution calculation for pure water
|
|
# A calculation is needed to invoke USER_PRINT
|
|
PRINT
|
|
-reset false # Initial solution calculation not printed
|
|
-echo_input true
|
|
-user_print true
|
|
-high_precision false # formerly USER_PRINT precision controlled by SELECTED_OUTPUT
|
|
USER_PRINT
|
|
10 PRINT " Error in Cl concentration Error in Na concentration"
|
|
20 PRINT " ------------------------- -------------------------"
|
|
30 PRINT " Distance 20-cell 60-cell 20-cell 60-cell"
|
|
40 PRINT " "
|
|
50 FOR j = 0 TO 8
|
|
60 PRINT j + 0.5, GET(2, j, 1), GET(4, j, 1), GET(2, j, 2), GET(4, j, 2)
|
|
70 NEXT j
|
|
END
|