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PHREEQC Transport Question



Dr. Parkhurst:

Thanks for the help on the last question I had a few weeks ago regarding
how to incorporate multiple inflow solutions with ADVECTION.  The modeling
runs have been  successful.  In the model I am using, I am looking at both
concentration vs distance at a point in time (shift), and concentration vs
time at a single point (cell).  

In the attached file ( i hope you don't mind taking a look at it), the
model is set up to print to the SELECTED_OUTPUT file the concentration
versus distance at a point in time.   This seems straightforward, merely by
using PUNCH_FREQUENCY at the end of the run to send the results from the
last shift to the SELECTED_OUTPUT file for all of the cells.  Even though
the model switches inflow solutions several times, the composition of the
exchange and adsorbing phases in the cells are preserved and the
SELECTED_OUPUT shows the final solution composition in all cells for the
last shift.

My question now is how to print to the SELECTED_OUTPUT file the results a
single cell (the last cell) for all shifts when multiple inflow solutions
are used.  As you can see in the input file, the current setup will print
to the SELECTED_OUTPUT file shifts 1-588 for the last cell and the last
inflow solution, even though there are a total of 610 shifts in the run
(because of the preceeding inflow solutions).  Is there a way to get the
SELECTED_OUTPUT file to show the results for all 610 shifts at the last cell?
I have tried a few things, but the only solution I have is to print a
series of SELECTED_OUTPUT files for each ADVECTION calculation, and then to
pull them together in a single spreadsheet by cutting and pasting.  If you
have any advice I would greatly appreciate it.  Thanks.

Dave

  
TITLE  A-9 area (SW flow regime). FILE: SWFR1.in
#Using flow rate of 0.167 ft/d - DECREASING SOURCE TERM TO 90% REDUCTION
#SOLID PHASES ALLOWED

KNOBS
	-iterations 100
	-tolerance 1.00E-13
	-step_size 100
	-pe_step_size 10
	-diagonal_scale TRUE
	-debug_prep FALSE
	-debug_set FALSE
	-debug_model FALSE
	-debug_inverse FALSE
	-logfile FALSE


SOLUTION 0 # Initial Source Term

	units   	ppm
	pe		8
	pH      	4.33
	Th		2.22e-6
	Pb		6.02e-10
	Be		1.7
	Ca        	660
	Mg        	144
	Na        	61
	K		15
	Fe(2)     	89
	Cl        	161
	As		1.36
	Ni		9.34
	Se		0.53
	Si		56.4
	U		34.1
	Alkalinity 2.44 as HCO3 
	S(6)       2650
	Ra         3.57e-7

SOLUTION 1-5 GW8 January 2001 
	
	units		ppm
	pe		7
	pH		4.73
	S(6)		1540	
	Cl		97
	Alkalinity 2.0	as HCO3
	Ca		418
	Na		30.6
	Mg		70.8
	K		17.6
	Fe(2)		127
	As		0.007
	Be		0.076
	Th		7.97e-8
	Pb		2.58e-10
	Ra		6.25e-8	
	Ni		1.31
	Se		0.001
	U		10.3
	
SOLUTION 6-54 MW-74 January 2001
	units		ppm
	pe		6	
	pH		6.69
	S(6)		24.1	
	Cl		9.1
	Alkalinity	35 as HCO3	
	Ca		17.7
	Na		6.3
	Mg		2.9
	K		4.2
	Fe(2)		0.1
	As		0.0019
	Be		0.001 	# 1/2 DL
	Th		3.77e-8
	Pb		1.68e-11
	Ra		4.55e-10
	Ni		0.005 	# 1/2 DL
	Se		0.012
	U		0.0139
	S(-2)		0.033

EQUILIBRIUM_PHASES 1-54 
	Calcite		0.0		0.0
	Gypsum		0.0	 	0.0
	Uraninite		0.0		0.0
	USiO4(c)		0.0		0.0
	Ferroselite		0.0		0.0
	Se(A)			0.0		0.0
	RaSO4			0.0		0.0
	NiSe			0.0		0.0
	Anglesite		0.0		0.0
		
SURFACE 1-5
	-equilibrate 1
	Hfo_wOH    0.086      600     45.9
	Hfo_sOH    0.0021
	
SURFACE 6-54
	-equilibrate 6
	Hfo_wOH    0.086      600     45.9
	Hfo_sOH    0.0021

EXCHANGE 1-5
	-equilibrate 1
	X	1.2

EXCHANGE 6-54
        -equilibrate 6
	X       1.2

ADVECTION
	-cells  		54
	-shifts 		4

PRINT
	-reset	false

END

SOLUTION 0 #33% REDUCTION

	units   	ppm
	pe		5.6
	pH      	4.47
	Th		9.11E-07	
	Pb		4.12E-10		
	Ra		2.41E-07
	U		22.62	
	Be		1.13	
	Ca		536.7	
	Mg		116.7	
	Na		57	
	K		16.2	
	Fe(2)		61.8	
	Cl		114.6	
	As		0.90	
	Ni		6.20	
	Se		0.35	
	Si		37.4	
	Alkalinity 4.0 as HCO3
	S(6)		1980.5	

ADVECTION
	-cells		54
	-shifts		2

END

SOLUTION 0 #50% Reduction

	units   	ppm
	pe		5.5
	pH      	4.57
	Th		6.93E-07	
	Pb		3.22E-10		
	Ra		1.86E-07
	U		17.16	
	Be		0.85	
	Ca		477.5	
	Mg		103.6
	Na		55	
	K		16.8	
	Fe(2)		48.9	
	Cl		92.5	
	As		0.68	
	Ni		4.7	
	Se		0.27	
	Si		28.31	
	Alkalinity 4.73 as HCO3	
	S(6)		1661

ADVECTION
	-cells		54
	-shifts		4

END

SOLUTION 0 #75% Reduction

	units   	ppm
	pe		5.1
	pH      	4.85
	Th		3.52E-07	
	Pb		1.81E-10		
	Ra		1.0E-07
	U		8.62	
	Be		0.43	
	Ca		384.9	
	Mg		83.1
	Na		51.9	
	K		17.7	
	Fe(2)		28.7	
	Cl		58	
	As		0.34	
	Ni		2.36
	Se		0.13
	Si		14.2	
	Alkalinity 5.88 as HCO3	
	S(6)		1161

ADVECTION
	-cells		54
	-shifts		12

END

SOLUTION 0 #90% Reduction

	units   	ppm
	pe		4.4
	pH      	5.27
	Th		1.47E-07	
	Pb		9.58e-11		
	Ra		4.84e-8
	U		3.5	
	Be		0.17	
	Ca		329.4	
	Mg		70.8
	Na		50	
	K		18.2	
	Fe(2)		16.5	
	Cl		37.3	
	As		0.14	
	Ni		0.96	
	Se		0.05	
	Si		5.66	
	Alkalinity 6.56 as HCO3	
	S(6)		860.7

ADVECTION
	-cells		54
	-shifts		588
	-punch_cells	54

SELECTED_OUTPUT

	-file	P:\100040-7\phreeqc\SWFR1t.dat
        
USER_PUNCH
	
	-headings As Be Cl Pb U Ni Se SO4 Th Ra sOPb+ 
	-headings wOPb+ PbX2 Anglesite sOHUO2+2
	-headings wOUO2+ USiO4(C) Uraninite sONi+ wONi+ 
	-headings NiSe sOHRa+2 wORa+ RaX2 RaSO4 wSeO4- 
	-headings wOHSeO4-2 wSeO3- wOHSeO3-2 Se(A)  
	-headings FeSe2 sSO4- wSO4- sOHSO4-2 wOHSO4-2 
	-headings gypsum wOTh+3 wOTh(OH)+2 wOTh(OH)2+ 
	-headings wOTh(OH)3 wOTh(OH)4- sH2AsO3 wH2AsO3 
	-headings sH2AsO4 wH2AsO4 sHAsO4- wHAsO4- sAsO4-2 
	-headings wAsO4-2 sOHAsO4-3 wOHAsO4-3 sOBe+ wOBe+
	-headings Calcite Ca Mg Na K HCO3 SO4 Cl TDS 
	-start
	10  REM Convert to ppm and show molalities
	20  PUNCH TOT("As")*74.9216*1000
	30  PUNCH TOT("Be")*9.0122*1000
	40  PUNCH TOT("Cl")*35.453*1000 
	50  PUNCH TOT("Pb")*207.19*1000/1.29e-11
	60  PUNCH TOT("U")*238.029*1000
	70  PUNCH TOT("Ni")*58.71*1000
	80  PUNCH TOT("Se")*78.96*1000
	90 PUNCH TOT("S(6)")*96.0616*1000
	100 PUNCH TOT("Th")*232.038*1000/4.96e-8
	110 PUNCH TOT("Ra")*226*1000/1.01e-9
	120 PUNCH MOL("Hfo_sOPb+")
	130 PUNCH MOL("Hfo_wOPb+")
	140 PUNCH MOL("PbX2")
	150 PUNCH EQUI("Anglesite")
	160 PUNCH MOL("Hfo_sOHUO2+2")
	170 PUNCH MOL("Hfo_wOUO2+") 
	180 PUNCH EQUI("USiO4(C)")
	190 PUNCH EQUI("Uraninite")
	200 PUNCH MOL("Hfo_sONi+")
	210 PUNCH MOL("Hfo_wONi+")
	220 PUNCH EQUI("NiSe")
	230 PUNCH MOL("Hfo_sOHRa+2")
	240 PUNCH MOL("Hfo_wORa+")
	250 PUNCH MOL("RaX2")
	260 PUNCH EQUI("RaSO4")
	270 PUNCH MOL("Hfo_wSeO4-")
	280 PUNCH MOL("Hfo_wOHSeO4-2")
	290 PUNCH MOL("Hfo_wSeO3-")
	300 PUNCH MOL("Hfo_wOHSeO3-2")
	310 PUNCH EQUI("Se(A)")
	320 PUNCH EQUI("Ferroselite")
	330 PUNCH MOL("Hfo_sSO4-")
	340 PUNCH MOL("Hfo_wSO4-")
	350 PUNCH MOL("Hfo_sOHSO4-2")
	360 PUNCH MOL("Hfo_wOHSO4-2")
	370 PUNCH EQUI("gypsum")
	380 PUNCH MOL("Hfo_wOTh+3") 
	390 PUNCH MOL("Hfo_wOTh(OH)+2")
	400 PUNCH MOL("Hfo_wOTh(OH)2+")
	410 PUNCH MOL("Hfo_wOTh(OH)3")
	420 PUNCH MOL("Hfo_wOTh(OH)4-")
	430 PUNCH MOL("Hfo_sH2AsO3")
	440 PUNCH MOL("Hfo_wH2AsO3")
	450 PUNCH MOL("Hfo_sH2AsO4")
	460 PUNCH MOL("Hfo_wH2AsO4")
	470 PUNCH MOL("Hfo_sHAsO4-")
	480 PUNCH MOL("Hfo_wHAsO4-")
	490 PUNCH MOL("Hfo_sAsO4-2")
	500 PUNCH MOL("Hfo_wAsO4-2")
	510 PUNCH MOL("Hfo_sOHAsO4-3")
	520 PUNCH MOL("Hfo_wOHAsO4-3")
	530 PUNCH MOL("Hfo_sOBe+")
	540 PUNCH MOL("Hfo_wOBe+")
	550 PUNCH EQUI("Calcite")	
	560 PUNCH TOT("Ca")*40.08*1000
	570 PUNCH TOT("Mg")*24.312*1000
	580 PUNCH TOT("Na")*22.9898*1000
	590 PUNCH TOT("K")*39.102*1000
	600 PUNCH TOT("C(4)")*61.018*1000
	610 PUNCH TOT("S(6)")*96.0616*1000
	620 PUNCH TOT("Cl")*35.453*1000
	630 A = (TOT("Ca")*40.08*1000)+(TOT("Mg")*24.312*1000)
	640 B = (TOT("Na")*22.9898*1000)+(TOT("K")*39.102*1000)
	650 C = TOT("C(4)")*61.018*1000	
	660 D = TOT("S(6)")*96.0616*1000
	670 E = TOT("Cl")*35.453*1000
	680 PUNCH A+B+C+D+E
	-end	
END





-----------------------------------------------------
David B. Levy, Ph.D.
Soil Scientist/Geochemist
Shepherd Miller, Inc.
3801 Automation Way Suite 100
Fort Collins, CO 80525
Phone: 970.223.9600
FAX:   970.223.7171


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