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has test files only now. Will copy cpp branch here as src Phreeqc src will be subdirectory of src, like phast git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@784 1feff8c3-07ed-0310-ac33-dd36852eb9cd
169 lines
4.7 KiB
Plaintext
169 lines
4.7 KiB
Plaintext
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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#
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# 20-cell model, initial conditions
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#
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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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-echo true
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END
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#
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# 20-cell model, transport
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#
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TRANSPORT # Diffuse 24C, NaCl solution from column end
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-cells 20
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-shifts 1
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-flow_d diffusion
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-bcon constant closed
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-length 1.0
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-thermal_diffusion 3.0 # Heat is retarded equal to Na
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-disp 0.0 # No dispersion
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-diffc 0.3e-9 # m^2/s
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-timest 1.0e+10 # 317 years, 19 substeps will be used
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SELECTED_OUTPUT
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-file ex12a.sel
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-high_precision true
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-reset false
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-dist true
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-temp true
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USER_PUNCH
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-head Na_mmol K_mmol Cl_mmol Cl-analytic Na_analytic
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10 PUNCH TOT("Na")*1000, TOT("K")*1000, TOT("Cl")*1000
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#
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# Calculate deviation from analytical solution for Cl and Na
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#
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20 DATA 0.254829592, -0.284496736, 1.421413741, -1.453152027, 1.061405429
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30 x = DIST
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40 if (x > 8.5 OR SIM_TIME <= 0) THEN END
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50 IF (ABS(x MOD 0.5) > 1e-3) OR (TC <= 0) THEN END
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60 READ a1, a2, a3, a4, a5
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70 REM calculate error in Cl
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80 Arg = x / (2*SQRT(3e-10 * SIM_TIME / 1.0))
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90 e = 1/(1 + 0.3275911 * Arg)
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100 erfc_Cl = (e*(a1+e*(a2+e*(a3+e*(a4+e*a5)))))*EXP(-Arg*Arg);
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110 REM calculate error in Na
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120 Arg = x / (2*SQRT(3e-10 * SIM_TIME / 3.0))
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130 e = 1/(1 + 0.3275911 * Arg)
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140 erfc_Na = (e*(a1+e*(a2+e*(a3+e*(a4+e*a5)))))*EXP(-Arg*Arg);
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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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END
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#
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# 60-cell model, initial conditions
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#
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SELECTED_OUTPUT
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-user_punch false
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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 1-59 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 1-59
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KX 0.048
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SOLUTION 60 Same as soln 0 in cell 60 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 60
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NaX 0.048
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END
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#
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# 60-cell model, transport
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#
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TRANSPORT # Diffuse 24C, NaCl solution from column end
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-cells 60
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-shifts 1
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-flow_d diffusion
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-bcon constant closed
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-thermal_diffusion 3.0 # Heat is retarded equal to Na
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-disp 0.0 # No dispersion
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-diffc 0.3e-9 # m^2/s
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-length .33333333333333333
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-timest 1.0e+10 # 317 years
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-punch_cell 1-60
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SELECTED_OUTPUT
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-high_precision true
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-user_punch true
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-reset false
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-dist true
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-temp true
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END
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#
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# Print comparison with analytical solution for
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# Cl and Na in 20-cell and 60-cell models
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#
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SOLUTION # Initial solution calculation for pure water
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# A calculation is needed to invoke USER_PRINT
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PRINT
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-reset false # Initial solution calculation not printed
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-echo true
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-user_print true
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SELECTED_OUTPUT
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-high_precision false # Controls precision for USER_PRINT too.
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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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