Please do research on one of the following topics:
TITLE Speciate seawater is replaced by fresh water SOLUTION 0 Fresh terrestrial Water units mmol/l pH 7.0 Ca 1.0 Mg 0.1 Na 1.0 K 1.1 Alkalinity 2.0 as HCO3 S(6) 1.0 N(5) 0.1 Cl 0.2 SOLUTION 2-80 Fresh terrestrial Water units mmol/l pH 7.0 Ca 1.0 Mg 0.1 Na 1.0 K 1.1 Alkalinity 2.0 as HCO3 S(6) 1.0 N(5) 0.1 Cl 0.2 SOLUTION 1 SEAWATER FROM NORDSTROM AND OTHERS (1979) units ppm pH 8.22 # pe 8.451 density 1.023 temp 25.0 Ca 412.3 # mg/kg Mg 1291.8 Na 10768.0 K 399.1 Alkalinity 141.682 as HCO3 S(6) 2712.0 N(5) 0.29 gfw 62.0 N(-3) 0.03 as NH4 Cl 19353.0 Fe 0.002 Mn 0.0002 Si 4.28 EXCHANGE 1-80 -equilibrate 1 X 0.1 TRANSPORT -cells 80 -lengths 80*5.0 -shifts 80 -time_step 86400 -flow_direction forward -dispersivities 80*4.0 -correct_disp true -punch_cells 30 -punch_frequency 1 -print_cells 40 -print_frequency 40 SELECTED_OUTPUT -file ex5.txt -total Ca Mg Na K Cl -molalities Ca+2 HCO3- Cl- -si Calcite Gypsum END
TITLE Seawater species SOLUTION 0 Clean water for flushing units mmol/kgw pH 7.0 temp 10.0 Mg 5.0 Cd 1.0 Cl 12.0 SOLUTION 1 Pulse of polluted water with K-Alkalinity units mmol/kgw pH 7.0 temp 10.0 K 100 Cl 100 SOLUTION 2-50 Clean water in the soil (before pulse) units mmol/kgw pH 7.0 temp 10.0 Ca 100 Alkalinity 100 EXCHANGE 1-50 -equilibrate 2 X 0.0011 TRANSPORT # Make column temperature 0C, displace Cl -cells 50 -shifts 50 -flow_direction forward -boundary_conditions flux flux -lengths 50*0.1 # m -time_step 86400 # unit is second -dispersivities 50*0.1 # dispersivity is given in m -punch_cells 10 # 20 30 40 50 -punch_frequency 1 SELECTED_OUTPUT -file EHP1.txt -temperature -step -distance -time -totals Ca Mg K Cl Cd -molalities CaX2 MgX2 CdX2 END
You can include sorption by using the key - word exchange. The key word has an identifier (1-40). The exchange site is called X. The capacity is in this case 0.0011.
EXCHANGE 1-40 -equilibrate 1 X 0.0011
SURFACE 1 Hfo_sOH 5e-6 600. 0.09 Hfo_wOH 2e-4
Hfo_SOH or Hfo_wOH is the name of the surface binding site.
5e-6 or 2e-4 in this example is the total number of sites for this binding site, in moles; applies when -sites_units is absolute (default). Could also be given as site density, in sites per square nanometer when -sites_units is density.
600. in this example is th specific area of surface, in (square meter per gram). Default is 600 .
0.09 in this example is the mass of solid for calculation of surface area, g (gram); surface area is grams times specific_area_per_gram. Default is 0 g.
Only one parameter is realy needed, the first one. The other two are optional. Without any further information the default values of 600. and 0. are assumed otherwise.
TITLE Seawater species # Please use Minteq.v4 database SOLUTION 0 Clean water for flushing units mmol/kgw pH 7.0 temp 10.0 Mg 5.0 Cd 1.0 Cl 15.0 As 1.0 SOLUTION 1 Pulse of polluted water with K-Alkalinity units mmol/kgw pH 7.0 temp 10.0 K 100 Cl 100 SOLUTION 2-50 Clean water in the soil (before pulse) units mmol/kgw pH 7.0 temp 10.0 Ca 100 Alkalinity 100 SURFACE 1-50 Hfo_sOH 5e-6 600. 0.09 Hfo_wOH 2e-4 TRANSPORT # Make column temperature 0C, displace Cl -cells 50 -shifts 50 -flow_direction forward -boundary_conditions flux flux -lengths 50*0.1 # m -time_step 86400 # unit is second -dispersivities 50*0.1 # dispersivity is given in m -punch_cells 10 # 20 30 40 50 -punch_frequency 1 SELECTED_OUTPUT -file EHP1.txt -temperature -step -distance -time -totals Ca Mg K Cl Cd As END
Modifications to the input file, 10.5.2017:
TITLE Seawater species # Please use Minteq.v4 database SOLUTION 0 Clean water for flushing units mmol/kgw pH 7.0 temp 10.0 Mg 5.0 Na 1.0 Cl 8.0 As 1.0 SOLUTION 1 Pulse of polluted water with K-Alkalinity units mmol/kgw pH 7.0 temp 10.0 K 100 Cl 100 SOLUTION 2-50 Clean water in the soil (before pulse) units mmol/kgw pH 7.0 temp 10.0 Ca 100 Alkalinity 200 SURFACE 1-50 Hfo_sOH 5e-3 600. 0.5 Hfo_wOH 2e-3 TRANSPORT # Make column temperature 0C, displace Cl -cells 50 -shifts 50 -flow_direction forward -boundary_conditions flux flux -lengths 50*0.1 # m -time_step 86400 # unit is second -dispersivities 50*0.1 # dispersivity is given in m -punch_cells 10 # 20 30 40 50 -punch_frequency 1 SELECTED_OUTPUT -file AsFilter.txt -temperature -step -distance -time -totals Ca Mg K Cl As -molalities HAsO4-2 H2AsO4- Hfo_sHAsO4- END
Dandi Shen has found and proposed a direct plotting from PhreeqC:
TITLE Seawater species SOLUTION 0 Clean water for flushing units mmol/kgw pH 7.0 temp 10.0 Mg 5.0 Cd 1.0 Cl 12.0 SOLUTION 1 Pulse of polluted water with K-Alkalinity units mmol/kgw pH 7.0 temp 10.0 K 100 Cl 100 SOLUTION 2-50 Clean water in the soil (before pulse) units mmol/kgw pH 7.0 temp 10.0 Ca 100 Alkalinity 100 TRANSPORT # Make column temperature 0C, displace Cl -cells 50 -shifts 50 -flow_direction forward -boundary_conditions flux flux -lengths 50*0.1 # m -time_step 86400 # unit is second -dispersivities 50*0.1 # dispersivity is given in m -punch_cells 10 # 20 30 40 50 -punch_frequency 1 SELECTED_OUTPUT -file EHP1.txt -temperature -step -distance -time -totals Ca Mg K Cl Cd USER_GRAPH total Ca with cells -headings Ca Mg Cd -axis_titles "Cell number" "Mg and Cd in mmol" "Ca in mmol" -chart_title "Bla" -axis_scale x_axis 0 46 10 1 -axis_scale y_axis 0 0.01 0.0005 0 -axis_scale sy_axis 0 0.1 0.005 0 -initial_solutions false -connect_simulations true -start 10 x = step_no 20 plot_xy x-4, tot("Ca"), color = Red, symbol = Square, symbol_size = 6, y-axis = 2 30 plot_xy x-4, tot("Mg"), color = Blue, symbol = Square, symbol_size = 6, y-axis = 1 40 plot_xy x-4, tot("Cd"), color = Green, symbol = Square, symbol_size = 6, y-axis = 1 -end END
REACTION 1 CH2O(NH3)0.07 1.0 1. 2. 3. 4. 8. 16. 32.0 64 125.00 250. 500. 1000. mmol
The following problem is to be solved. In the city of Lübeck there is a polluted site 800 m from the river Trave. You should model the transport from the polluted site to the river and answer the questions:
The following analyses are available: Unpolluted infiltration water infiltrating at the site
TITLE Infiltrating water SOLUTION 1 Infiltrate units mg/l pH 5.5 temp 10.0 Ca 2.5 Mg 0.215 Na 0.705 K 0.18 C(4) 7.5 as HCO3- S(6) 5.0 as SO4 N(5) 1.18 as NO3 Cl 1.18 END
TITLE Groundwater upstream SOLUTION 1 Groundwater units mg/l temp 10.0 pH 8.22 Ca 33.3 Mg 3.5 K 1.5 Na 7.5 C(4) 85.0 as HCO3- S(6) 10.8 as SO4-2 Cl 11.8 N(5) 14.5 as NO3- Fe 0.02 END
The exchanger X has a capacity of 0.005 mol. The exchanger is in equilibrium with the original unpolluted groundwater.
When do the contaminants reach the river?
Which concentrations do you observe?
Which species are on the exchanger and at what concentration.
What would surface complexation do?
Please submit the report until 15. 09. 2018. Please prepare a 5 to 7 pages report for the assignment with introduction, problem statement, methodology and major results in a graph and/or table and conclusions.
Use can use this template: (Word)