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132 lines
4.5 KiB
R
132 lines
4.5 KiB
R
db <- RPhreeFile("mdl_quint_kin.dat", is.db=TRUE)
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phreeqc::phrLoadDatabaseString(db)
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## only the directory
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demodir <- "./snaps/"
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base <- c("SOLUTION 1",
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"units mol/kgw",
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"pH 6.77",
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"temp 35",
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"-water 1",
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"Al 8.06386e-09",
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"C 0.0006108294",
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"Ca 0.09709463",
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"Cl 4.340042",
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"Fe 1.234357e-05",
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"K 0.01117434",
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"Mg 0.0406959",
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"Na 4.189209",
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"Si 0.0001935754",
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"INCREMENTAL_REACTIONS true",
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"KINETICS 1 ",
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"-steps 86400",
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"-bad_step_max 10000",
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"-cvode true",
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"Albite",
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"-m 8.432165", ## 1540.0",
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"-parms 01.54 100",
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"Calcite",
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"-m 0.0",
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"-parms 10 100",
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"Chlorite",
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"-m 1.106585", ## 202.100",
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"-parms 64.84 100",
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"Illite",
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"-m 0.9549153", ## 174.400",
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"-parms 43.38 100",
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"Kaolinite",
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"-m 0.0",
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"-parms 29.17 100",
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"END")
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selout <- c("KNOBS",
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"-convergence_tolerance 1E-6",
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"SELECTED_OUTPUT",
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"-reset false",
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"USER_PUNCH",
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"-head Al C Ca Cl Fe K Mg Na Si pH Albite Calcite Chlorite Illite Kaolinite", ## pe
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"10 PUNCH TOT(\"Al\"), TOT(\"C\"), TOT(\"Ca\"), TOT(\"Cl\"), TOT(\"Fe\"), TOT(\"K\"), TOT(\"Mg\"), TOT(\"Na\"), TOT(\"Si\"), -LA(\"H+\"), KIN(\"Albite\"), KIN(\"Calcite\"), KIN(\"Chlorite\"), KIN(\"Illite\"), KIN(\"Kaolinite\")" )
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## Define initial conditions as equilibrium with primary minerals
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ipr <- c(Al = 8.689e-10,
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C = 0.0006108,
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Ca = 0.09709,
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Cl = 4.34,
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Fe = 1.802e-06,
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K = 0.01131,
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Mg = 0.04074,
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Na = 4.189,
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Si = 7.653e-05,
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pH = 6.889,
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Albite = 5.0,
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Calcite = 0.0,
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Chlorite = 10.0,
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Illite = 2.0,
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Kaolinite = 0.0
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)
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initstate <- matrix(rep(ipr, 648420), byrow=TRUE, ncol=length(ipr))
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colnames(initstate) <- names(ipr)
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vecinj <- c(Al= 8.694e-10,
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C = 8.182e-01,
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Ca= 9.710e-02,
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Cl= 4.340e+00,
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Fe= 1.778e-06,
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K = 1.131e-02,
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Mg= 4.074e-02,
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Na= 4.189e+00,
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Si= 7.652e-05,
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pH= 2.556228)
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prop <- c("Al", "C","Ca","Cl","Fe", "K", "Mg","Na", "Si", "pH", ## "pe",
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"Albite", "Calcite", "Chlorite", "Illite", "Kaolinite")
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bound_elm <- c(1L, 2L, 3L, 4L, 5L, 6L, 7L, 8L, 9L, 10L, 11L, 12L, 13L, 14L,
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15L, 16L, 17L, 18L, 19L, 20L, 21L, 22L, 23L, 24L, 25L, 26L, 27L,
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28L, 29L, 30L, 31L, 32L, 33L, 34L, 35L, 36L, 37L, 38L, 39L, 40L,
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41L, 42L, 43L, 44L, 45L, 46L, 47L, 48L, 49L, 50L, 51L, 52L, 53L,
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54L, 55L, 56L, 57L, 58L, 59L, 60L, 61L, 62L, 63L, 64L, 65L, 66L,
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67L, 68L, 69L, 70L, 71L, 72L, 73L, 74L, 75L, 76L, 77L, 78L, 79L,
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80L, 81L, 82L, 83L, 84L, 85L, 86L, 87L, 88L, 89L, 90L, 91L, 92L,
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93L, 94L, 95L, 96L, 97L, 98L, 99L, 100L, 101L, 102L, 103L, 104L,
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105L, 106L, 107L, 108L, 214L, 215L)
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inj_elm <- c(7426L, 18233L, 29040L, 39847L,
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50654L, 61461L, 72268L, 83075L, 93882L, 104689L, 115496L, 126303L,
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137110L, 147917L, 158724L, 169531L, 180338L, 191145L, 201952L,
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212759L, 223566L, 234373L, 245180L, 255987L, 266794L, 277601L,
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288408L, 299215L, 310022L, 320829L, 331636L, 342443L, 353250L,
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364057L, 374864L, 385671L, 396478L, 407285L, 418092L, 428899L,
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439706L, 450513L, 461320L, 472127L, 482934L, 493741L, 504548L,
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515355L)
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cbound <- inj_elm
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boundinit <- matrix(rep(vecinj, length(cbound)), ncol=length(vecinj), byrow=TRUE)
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myboundmat <- cbind(cbound,boundinit)
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## distinguish between injection and real boundaries
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colnames(myboundmat) <- c("cbound", names(vecinj))
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setup <- list(n=648420,
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base=base,
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bound=myboundmat,
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first=selout,
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initsim=initstate,
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Cf=1,
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prop=prop,
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immobile=seq(11,15),
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kin= seq(11,15),
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phase="FLUX1",
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density="DENS",
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reduce=TRUE,
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snapshots="snaps/AllSnaps_cmp_v3.rds",
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gridfile ="snaps/GridKtz_cmp_v3.rds")
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