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git-subtree-dir: phreeqc3-examples git-subtree-mainline: 8de0e98ed90bb2b639659c820168ab18c1062992 git-subtree-split: e977363da4c1ae1708ebddca38d5312b6813a337
171 lines
5.7 KiB
Plaintext
171 lines
5.7 KiB
Plaintext
Input file: ../examples/ex12a
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Output file: ex12a.out
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Database file: ../database/phreeqc.dat
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------------------
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Reading data base.
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------------------
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SOLUTION_MASTER_SPECIES
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SOLUTION_SPECIES
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PHASES
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EXCHANGE_MASTER_SPECIES
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EXCHANGE_SPECIES
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SURFACE_MASTER_SPECIES
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SURFACE_SPECIES
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RATES
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END
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------------------------------------
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Reading input data for simulation 1.
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------------------------------------
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TITLE Example 12a.--Advective and diffusive transport of heat and solutes.
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Constant boundary condition at one end, closed at other.
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The problem is designed so that temperature should equal Na-conc
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(in mmol/kgw) after diffusion. Compares with analytical solution
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for 20-cell and 60-cell models.
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EXCHANGE_SPECIES
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Na+ + X- = NaX
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log_k 0.0
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gamma 4.0 0.075
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H+ + X- = HX
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log_k -99.
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gamma 9.0 0.0
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K+ + X- = KX
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log_k 0.0
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gamma 3.5 0.015
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SOLUTION 0 Fixed temp 24C, and NaCl conc (first type boundary cond) at inlet
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units mol/kgw
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temp 24
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pH 7.0
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pe 12.0 O2(g) -0.67
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Na 24.e-3
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Cl 24.e-3
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SOLUTION 1-19 24.0 mM KNO3
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units mol/kgw
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temp 0 # Incoming solution 0C
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pH 7.0
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pe 12.0 O2(g) -0.67
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K 24.e-3
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N(5) 24.e-3
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EXCHANGE 1-19
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KX 0.048
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SOLUTION 20 Same as soln 0 in cell 20 at closed column end (second type boundary cond)
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units mol/kgw
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temp 24
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pH 7.0
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pe 12.0 O2(g) -0.67
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Na 24.e-3
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Cl 24.e-3
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EXCHANGE 20
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NaX 0.048
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PRINT
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reset false
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status false
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COPY solution 20 58-60 # for 60-cell model
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COPY exchange 20 58-60 # for 60-cell model
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END
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TRANSPORT # Diffuse 24C, NaCl solution from column ends
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cells 20
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shifts 1
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flow_direction diffusion
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boundary_conditions constant closed
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lengths 1.0
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thermal_diffusion 3.0 # Heat is retarded equal to Na
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dispersivities 0.0 # No dispersion
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diffusion_coefficient 0.3e-9 # m^2/s
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time_step 1.0e+10 # 317 years, 19 substeps will be used
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SELECTED_OUTPUT
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WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
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WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
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file ex12a.sel
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high_precision true
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reset false
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distance true
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temperature true
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USER_PUNCH
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heading Na_mmol K_mmol Cl_mmol error_Cl error_Na
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10 PUNCH TOT("Na")*1000, TOT("K")*1000, TOT("Cl")*1000
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20 x = DIST
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30 if (x > 8.5 OR SIM_TIME <= 0) THEN END
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40 IF (ABS(x MOD 0.5) > 1e-3) OR (TC <= 0) THEN END
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50 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429, 0.3275911
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60 READ a1, a2, a3, a4, a5, a6
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70 REM calculate error in Cl
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80 z = x / (2*SQRT(3e-10 * SIM_TIME / 1.0))
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90 GOSUB 2000 # erfc(z)...
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100 erfc_Cl = erfc
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110 REM calculate error in Na, 3 times retarded
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120 z = z * SQRT(3.0)
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130 GOSUB 2000 # erfc(z)...
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140 erfc_Na = erfc
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150 REM punch results
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160 error_Cl = 0.024 * erfc_Cl - TOT("Cl")
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170 error_Na = 0.024 * erfc_Na - TOT("Na")
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180 PUNCH error_Cl, error_Na
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190 REM store results
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200 j = x - 0.5
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210 PUT(error_Cl, SIM_NO, j, 1)
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220 PUT(error_Na, SIM_NO, j, 2)
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500 END
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2000 REM calculate erfc...
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2050 b = 1 / (1 + a6 * z)
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2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z))
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2080 RETURN
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END
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SELECTED_OUTPUT
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active false # See also PRINT; selected_output false
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SOLUTION 1-57 24.0 mM KNO3
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units mol/kgw
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temp 0 # Incoming solution 0C
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pH 7.0
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pe 12.0 O2(g) -0.67
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K 24.e-3
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N(5) 24.e-3
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EXCHANGE 1-57
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KX 0.048
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END
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TRANSPORT # no need to redefine parameters that don't change from 20 cell model
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cells 60
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lengths 0.33333333333333333
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punch_cells 1-60
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SELECTED_OUTPUT
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WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60.
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WARNING: No dispersivities were read; disp = 0 assumed.
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active true # See also PRINT; selected_output false
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END
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SOLUTION # Initial solution calculation for pure water
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PRINT
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reset false # Initial solution calculation not printed
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user_print true
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high_precision false # formerly USER_PRINT precision controlled by SELECTED_OUTPUT
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USER_PRINT
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10 PRINT " Error in Cl concentration Error in Na concentration"
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20 PRINT " ------------------------- -------------------------"
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30 PRINT " Distance 20-cell 60-cell 20-cell 60-cell"
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40 PRINT " "
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50 FOR j = 0 TO 8
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60 PRINT j + 0.5, GET(2, j, 1), GET(4, j, 1), GET(2, j, 2), GET(4, j, 2)
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70 NEXT j
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END
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----------------------------------User print-----------------------------------
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Error in Cl concentration Error in Na concentration
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------------------------- -------------------------
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Distance 20-cell 60-cell 20-cell 60-cell
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5.0000e-01 4.3817e-06 9.0009e-08 5.0683e-04 3.9986e-05
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1.5000e+00 1.7304e-05 1.0407e-06 5.1271e-04 5.7063e-05
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2.5000e+00 3.5613e-05 3.2028e-06 9.1860e-05 1.6175e-05
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3.5000e+00 4.9599e-05 5.2170e-06 -3.6825e-05 -3.3665e-06
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4.5000e+00 5.0063e-05 5.6393e-06 -1.9684e-05 -2.4769e-06
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5.5000e+00 3.8208e-05 4.4560e-06 -4.0513e-06 -4.9123e-07
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6.5000e+00 2.2627e-05 2.6979e-06 -4.8731e-07 -4.8141e-08
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7.5000e+00 1.0547e-05 1.2626e-06 -3.9008e-08 -2.6645e-09
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8.5000e+00 3.8231e-06 2.9867e-07 -2.2212e-09 -8.8983e-11
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-------------------------------
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End of Run after 0.619 Seconds.
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-------------------------------
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