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chnosz

R version 2.13.1 (2011-07-08)
Copyright (C) 2011 The R Foundation for Statistical Computing
ISBN 3-900051-07-0
Platform: x86_64-slackware-linux-gnu (64-bit)

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> library(CHNOSZ)
CHNOSZ version 0.9-7 (2011-08-23)
thermo$obigt has 1800 aqueous, 2925 total species
> system.time(examples(do.png=TRUE))

CHNOSZ>   ## Don't show: 
CHNOSZ> data(thermo)
thermo$obigt has 1800 aqueous, 2925 total species

CHNOSZ> ## End Don't show
CHNOSZ> 
CHNOSZ>   ### Getting Started
CHNOSZ>   
CHNOSZ>   ## standard thermodynamic properties of species
CHNOSZ>   subcrt("H2O")                                                                                                                      
subcrt: 1 species at 15 values of T and P (wet) 
$species
   name formula state ispecies
1 water     H2O   liq        1

$out
$out$water
        T          P       rho     logK         G         H        S        V       Cp
1    0.01   1.000000 0.9998289 45.03529 -56289.50 -68767.75 15.13238 18.01828 18.20559
2   25.00   1.000000 0.9970614 41.55247 -56687.71 -68316.76 16.71228 18.06830 18.01160
3   50.00   1.000000 0.9880295 38.63281 -57123.89 -67866.54 18.16234 18.23346 18.00464
4   75.00   1.000000 0.9748643 36.15435 -57594.93 -67416.13 19.50485 18.47970 18.04163
5  100.00   1.013220 0.9583926 34.02698 -58098.40 -66963.78 20.75956 18.79731 18.15793
6  125.00   2.320144 0.9390726 32.18315 -58631.71 -66507.34 21.94192 19.18403 18.33334
7  150.00   4.757169 0.9170577 30.57178 -59193.26 -66045.55 23.06398 19.64456 18.56643
8  175.00   8.918049 0.8923427 29.15313 -59781.38 -65576.63 24.13602 20.18866 18.88296
9  200.00  15.536499 0.8647434 27.89596 -60394.50 -65097.99 25.16818 20.83300 19.32884
10 225.00  25.478603 0.8338733 26.77533 -61031.25 -64605.89 26.17117 21.60424 19.97039
11 250.00  39.736493 0.7990719 25.77115 -61690.35 -64095.00 27.15694 22.54515 20.91232
12 275.00  59.431251 0.7592362 24.86701 -62370.65 -63557.52 28.14000 23.72806 22.35126
13 300.00  85.837843 0.7124075 24.04945 -63071.13 -62980.94 29.14072 25.28777 24.73943
14 325.00 120.457572 0.6545772 23.30725 -63790.84 -62341.39 30.19520 27.52189 29.44748
15 350.00 165.211289 0.5746875 22.63103 -64528.89 -61575.58 31.39713 31.34782 43.59852



CHNOSZ>   subcrt("alanine")
subcrt: 1 species at 15 values of T and P (wet) 
$species
        name formula state ispecies
1504 alanine C3H7NO2    aq     1504

$out
$out$alanine
        T          P       rho     logK          G         H        S         V          Cp
1    0.01   1.000000 0.9998289 70.30240  -87870.78 -133143.0 36.59025  58.15163    13.35591
2   25.00   1.000000 0.9970614 65.09832  -88810.00 -132500.0 38.83000  60.44989    33.63547
3   50.00   1.000000 0.9880295 60.74360  -89817.71 -131567.5 41.83000  61.47819    39.95193
4   75.00   1.000000 0.9748643 57.06243  -90902.11 -130532.1 44.91490  62.00512    42.52415
5  100.00   1.013220 0.9583926 53.91911  -92062.64 -129453.2 47.90722  62.25878    43.62247
6  125.00   2.320144 0.9390726 51.20954  -93294.24 -128355.5 50.74951  62.31853    43.93543
7  150.00   4.757169 0.9170577 48.85487  -94593.11 -127255.5 53.42020  62.19875    43.66337
8  175.00   8.918049 0.8923427 46.79312  -95953.92 -126166.7 55.90616  61.87009    42.77390
9  200.00  15.536499 0.8647434 44.97516  -97370.83 -125105.3 58.19021  61.25002    41.02070
10 225.00  25.478603 0.8338733 43.36142  -98837.31 -124096.1 60.23970  60.16335    37.79811
11 250.00  39.736493 0.7990719 41.91942 -100345.70 -123184.4 61.98685  58.23514    31.65498
12 275.00  59.431251 0.7592362 40.62173 -101886.14 -122466.1 63.28058  54.58032    18.65083
13 300.00  85.837843 0.7124075 39.44393 -103444.11 -122181.7 63.73470  46.71705   -14.64596
14 325.00 120.457572 0.6545772 38.36121 -104992.85 -123133.0 62.06967  25.31938  -136.10771
15 350.00 165.211289 0.5746875 37.33653 -106459.36 -130048.2 50.83581 -73.97749 -1156.84047



CHNOSZ>   # names of proteins have an underscore
CHNOSZ>   subcrt("LYSC_CHICK")  
protein: found LYSC_CHICK (C613H959N193O185S10, 129 residues)
subcrt: 1 species at 15 values of T and P (wet) 
$species
           name             formula state ispecies
2926 LYSC_CHICK C613H959N193O185S10    aq     2926

$out
$out$LYSC_CHICK
        T          P       rho     logK        G         H         S        V        Cp
1    0.01   1.000000 0.9998289 3286.749 -4108100 -10510350  3684.406 10049.21  4409.319
2   25.00   1.000000 0.9970614 3083.063 -4206050 -10369700  4175.860 10420.95  6415.518
3   50.00   1.000000 0.9880295 2919.759 -4317263 -10199867  4722.506 10600.23  7073.981
4   75.00   1.000000 0.9748643 2788.465 -4442106 -10018826  5261.992 10708.15  7376.581
5  100.00   1.013220 0.9583926 2682.511 -4580176  -9832092  5779.892 10782.93  7548.444
6  125.00   2.320144 0.9390726 2596.618 -4730554  -9641537  6273.262 10840.94  7665.198
7  150.00   4.757169 0.9170577 2526.937 -4892670  -9448098  6742.892 10891.15  7760.881
8  175.00   8.918049 0.8923427 2470.400 -5065799  -9251881  7190.897 10940.05  7856.945
9  200.00  15.536499 0.8647434 2424.600 -5249238  -9052464  7620.111 10994.29  7974.628
10 225.00  25.478603 0.8338733 2387.629 -5442322  -8848798  8034.140 11063.40  8146.453
11 250.00  39.736493 0.7990719 2357.970 -5644451  -8638774  8438.039 11165.02  8439.891
12 275.00  59.431251 0.7592362 2334.423 -5855127  -8417956  8840.380 11338.89  9030.924
13 300.00  85.837843 0.7124075 2316.077 -6074053  -8175407  9259.928 11694.88 10513.444
14 325.00 120.457572 0.6545772 2302.355 -6301438  -7875355  9754.686 12644.61 15882.325
15 350.00 165.211289 0.5746875 2293.455 -6539432  -7308661 10654.664 17027.35 60917.017



CHNOSZ>   # custom temperature range
CHNOSZ>   T <- seq(0,500,100)

CHNOSZ>   subcrt("H2O",T=T,P=1000)
subcrt: 1 species at 6 values of T and P (wet) 
$species
   name formula state ispecies
1 water     H2O   liq        1

$out
$out$water
      T    P       rho     logK         G         H        S        V       Cp
1 1e-02 1000 1.0453039 44.69896 -55869.12 -68357.26 15.09618 17.23441 16.83217
2 1e+02 1000 0.9997047 33.76984 -57659.35 -66636.81 20.45920 18.02052 17.39197
3 2e+02 1000 0.9237063 27.67746 -59921.46 -64877.46 24.63450 19.50317 17.82843
4 3e+02 1000 0.8232085 23.85604 -62563.91 -63049.14 28.13676 21.88413 18.90798
5 4e+02 1000 0.6925791 21.27795 -65538.85 -61056.82 31.33601 26.01176 21.14435
6 5e+02 1000 0.5282114 19.45590 -68829.13 -58794.93 34.46421 34.10604 23.92897



CHNOSZ>   # temperature - pressure grid
CHNOSZ>   P <- seq(1000,4000,1000)

CHNOSZ>   subcrt("H2O",T=T,P=P,grid="P")
subcrt: 1 species at 24 values of T and P (wet) 
$species
   name formula state ispecies
1 water     H2O   liq        1

$out
$out$water
     T    P       rho     logK         G         H        S        V       Cp
1    0 1000 1.0453039 44.70060 -55869.12 -68357.26 15.09618 17.23441 16.83217
2  100 1000 0.9997047 33.76984 -57659.35 -66636.81 20.45920 18.02052 17.39197
3  200 1000 0.9237063 27.67746 -59921.46 -64877.46 24.63450 19.50317 17.82843
4  300 1000 0.8232085 23.85604 -62563.91 -63049.14 28.13676 21.88413 18.90798
5  400 1000 0.6925791 21.27795 -65538.85 -61056.82 31.33601 26.01176 21.14435
6  500 1000 0.5282114 19.45590 -68829.13 -58794.93 34.46421 34.10604 23.92897
7    0 2000 1.0811283 44.37678 -55464.39 -67982.69 14.98576 16.66333 16.30348
8  100 2000 1.0334820 33.52187 -57235.96 -66308.09 20.20549 17.43156 16.91712
9  200 2000 0.9664077 27.46718 -59466.20 -64605.61 24.24685 18.64141 17.10929
10 300 2000 0.8856264 23.66428 -62061.00 -62879.52 27.55524 20.34176 17.48122
11 400 2000 0.7926555 21.09085 -64962.58 -61098.54 30.41795 22.72766 18.15935
12 500 2000 0.6911768 19.25955 -68134.50 -59252.24 32.97429 26.06453 18.69974
13   0 3000 1.1091248 44.06233 -55071.38 -67618.58 14.87997 16.24272 15.55743
14 100 3000 1.0624799 33.28130 -56825.20 -65981.48 19.97998 16.95580 16.59773
15 200 3000 1.0009181 27.26508 -59028.65 -64315.32 23.93563 17.99867 16.67637
16 300 3000 0.9308254 23.48365 -61587.30 -62644.80 27.13829 19.35400 16.77910
17 400 3000 0.8538773 20.92133 -64440.43 -60952.19 29.85969 21.09811 17.08586
18 500 3000 0.7728854 19.09379 -67548.09 -59230.72 32.24365 23.30902 17.30423
19   0 4000 1.1322377 43.75500 -54687.25 -67251.91 14.81606 15.91115 14.29720
20 100 4000 1.0879893 33.04680 -56424.82 -65657.47 19.77532 16.55825 16.36203
21 200 4000 1.0304204 27.06931 -58604.82 -64016.37 23.67170 17.48335 16.38994
22 300 4000 0.9673852 23.31074 -61133.84 -62381.24 26.80696 18.62257 16.34873
23 400 4000 0.9001040 20.76205 -63949.83 -60739.96 29.44616 20.01458 16.49248
24 500 4000 0.8304559 18.94215 -67011.63 -59083.92 31.73966 21.69315 16.60454



CHNOSZ>   ## information about species
CHNOSZ>   # query the database using formulas
CHNOSZ>   info("C6H12O6")
info: C6H12O6 matches these species:
          name     abbrv formula state ref1
1770   glucose   glucose C6H12O6    aq AP01
1771   mannose   mannose C6H12O6    aq AP01
1772 galactose galactose C6H12O6    aq AP01
1773  fructose  fructose C6H12O6    aq AP01
1774   sorbose   sorbose C6H12O6    aq AP01
info: 1770 refers to glucose aq (AP01, 24.Aug.06)

CHNOSZ>   info("SiO2")
info: SiO2 matches these species:
                   name   abbrv formula state   ref1
72                 SiO2    SiO2    SiO2    aq  SHS89
1821   amorphous silica Amor-Sl    SiO2    cr HDN+78
1856         chalcedony     Cha    SiO2    cr HDN+78
1870            coesite     Cos    SiO2   cr1 HDN+78
1871            coesite     Cos    SiO2   cr2 HDN+78
1877       cristobalite     Crs    SiO2   cr1 HDN+78
1878       cristobalite     Crs    SiO2   cr2 HDN+78
1879 cristobalite,alpha   A-Crs    SiO2    cr HDN+78
1880  cristobalite,beta   B-Crs    SiO2    cr HDN+78
2005             quartz     Qtz    SiO2   cr1 HDN+78
2006             quartz     Qtz    SiO2   cr2 HDN+78
info: 72 refers to SiO2 aq (SHS89, 13.Jan.89)

CHNOSZ>   # query using names
CHNOSZ>   info("quartz")
info: quartz (SiO2) available in cr1, cr2.
info: 2005 refers to quartz, SiO2 cr1 (HDN+78, 5.May.78)

CHNOSZ>   si <- info(c("glucose","mannose"))
info: 1770 refers to glucose, C6H12O6 aq (AP01, 24.Aug.06)
info: 1771 refers to mannose, C6H12O6 aq (AP01, 24.Aug.06)

CHNOSZ>   # show the equations of state parameters
CHNOSZ>   info(si)
checkEOS: Cp of glucose aq differs by 1.31 from tabulated value
checkEOS: Cp of mannose aq differs by 1.46 from tabulated value
        name   abbrv formula state ref1 ref2      date         G         H        S       Cp     V       a1
1770 glucose glucose C6H12O6    aq AP01 <NA> 24.Aug.06 -218905.4 -301670.7 64.89006 86.75908 112.2 2.552581
1771 mannose mannose C6H12O6    aq AP01 <NA> 24.Aug.06 -217731.8 -300827.0 63.79063 81.26195 111.9 2.684034
            a2        a3        a4       c1         c2     omega Z
1770 310.70746 12.380497 -48757.17 89.72275  -78871.89 -157743.8 0
1771  47.80115  1.720841 -27485.66 91.32409 -113049.71 -157743.8 0

CHNOSZ>   # approximate matches for names or formulas
CHNOSZ>   info("acid ")
info: no match for acid .
info: similar species names, abbreviations, or formulas are:
 [1] "a-aminobutyric acid"     "formic acid"             "acetic acid"             "propanoic acid"         
 [5] "n-butanoic acid"         "n-pentanoic acid"        "n-hexanoic acid"         "n-heptanoic acid"       
 [9] "n-octanoic acid"         "n-nonanoic acid"         "n-decanoic acid"         "n-undecanoic acid"      
[13] "n-dodecanoic acid"       "n-benzoic acid"          "o-toluic acid"           "m-toluic acid"          
[17] "p-toluic acid"           "oxalic acid"             "malonic acid"            "succinic acid"          
[21] "glutaric acid"           "adipic acid"             "pimelic acid"            "suberic acid"           
[25] "azelaic acid"            "sebacic acid"            "glycolic acid"           "lactic acid"            
[29] "2-hydroxybutanoic acid"  "2-hydroxypentanoic acid" "2-hydroxyhexanoic acid"  "2-hydroxyheptanoic acid"
[33] "2-hydroxyoctanoic acid"  "2-hydroxynonanoic acid"  "2-hydroxydecanoic acid"  "aspartic acid"          
[37] "glutamic acid"           "citric acid"             "2-methylpropanoic acid"  "phosphoric acid"        
[41] "n-tridecanoic acid"      "n-tetradecanoic acid"    "n-pentadecanoic acid"    "n-hexadecanoic acid"    
[45] "n-heptadecanoic acid"    "n-octadecanoic acid"     "n-nonadecanoic acid"     "n-eicosanoic acid"      
[49] "hydrofluoric acid"       "butanoic acid"          

CHNOSZ>   info("SiO2 ")
info: no match for SiO2 .
info: approximately matching species are:
                   name   abbrv formula state
72                 SiO2    SiO2    SiO2    aq
1821   amorphous silica Amor-Sl    SiO2    cr
1856         chalcedony     Cha    SiO2    cr
1870            coesite     Cos    SiO2   cr1
1871            coesite     Cos    SiO2   cr2
1877       cristobalite     Crs    SiO2   cr1
1878       cristobalite     Crs    SiO2   cr2
1879 cristobalite,alpha   A-Crs    SiO2    cr
1880  cristobalite,beta   B-Crs    SiO2    cr
2005             quartz     Qtz    SiO2   cr1
2006             quartz     Qtz    SiO2   cr2

CHNOSZ>   ## standard thermodynamic properties of reactions
CHNOSZ>   # fermentation example
CHNOSZ>   info(c("fructose","ethanol"))
info: ethanol (C2H5OH) available in aq, liq, gas.
info: 1773 refers to fructose, C6H12O6 aq (AP01, 24.Aug.06)
info: 112 refers to ethanol, C2H5OH aq (SH90, 2.Sep.87)

CHNOSZ>   subcrt(c("fructose","C2H5OH","CO2"),c(-1,2,2))
subcrt: 3 species at 15 values of T and P (wet) 
$reaction
     coeff     name formula state ispecies
1773    -1 fructose C6H12O6    aq     1773
112      2  ethanol  C2H5OH    aq      112
69       2      CO2     CO2    aq       69

$out
        T          P       rho     logK         G         H         S           V          Cp
1    0.01   1.000000 0.9998289 40.79714 -50992.24 -38436.07  45.93751   64.261634   223.33955
2   25.00   1.000000 0.9970614 38.37133 -52347.86 -34100.96  61.17400   65.523658   141.11965
3   50.00   1.000000 0.9880295 36.52677 -54009.82 -30966.84  71.28302   65.849077   113.53657
4   75.00   1.000000 0.9748643 35.08676 -55894.22 -28310.43  79.20700   65.719460   100.27915
5  100.00   1.013220 0.9583926 33.94576 -57959.72 -25911.74  85.86387   65.235001    92.11170
6  125.00   2.320144 0.9390726 33.03192 -60178.01 -23687.24  91.63104   64.350720    85.80120
7  150.00   4.757169 0.9170577 32.29489 -62529.57 -21612.47  96.67782   62.954445    79.69983
8  175.00   8.918049 0.8923427 31.69639 -64996.57 -19696.39 101.06504   60.811585    72.48989
9  200.00  15.536499 0.8647434 31.20643 -67561.65 -17981.84 104.77001   57.494249    62.49019
10 225.00  25.478603 0.8338733 30.80044 -70206.01 -16561.90 107.67084   52.191504    46.72387
11 250.00  39.736493 0.7990719 30.45682 -72906.80 -15626.11 109.47685   43.234586    18.67343
12 275.00  59.431251 0.7592362 30.15445 -75632.44 -15587.53 109.52666   26.741892   -38.93461
13 300.00  85.837843 0.7124075 29.86838 -78331.65 -17494.30 106.13186   -8.111717  -184.62838
14 325.00 120.457572 0.6545772 29.55875 -80900.91 -24837.55  93.71476 -101.929630  -713.79793
15 350.00 165.211289 0.5746875 29.12223 -83037.55 -58197.87  39.84884 -534.806956 -5155.86522


CHNOSZ>   # weathering example -- also see transfer()
CHNOSZ>   subcrt(c("k-feldspar","H2O","H+","kaolinite","K+","SiO2"),
CHNOSZ+     c(-2,-1,-2,1,2,4))
subcrt: 6 species at 15 values of T and P (wet) 
$reaction
     coeff       name       formula state ispecies
1944    -2 k-feldspar    K(AlSi3)O8    cr     1944
1       -1      water           H2O   liq        1
3       -2         H+            H+    aq        3
1949     1  kaolinite Al2Si2O5(OH)4    cr     1949
6        2         K+            K+    aq        6
72       4       SiO2          SiO2    aq       72

$out
        T          P       rho      logK         G         H          S           V            Cp
1    0.01   1.000000 0.9998289 -9.451752 11813.720  39338.20  101.03791  -44.457604   -941.315278
2   25.00   1.000000 0.9970614 -7.360641 10041.711  24831.76   49.85772  -54.016898   -349.644468
3   50.00   1.000000 0.9880295 -6.136706  9073.958  18785.95   30.28633  -59.012390   -163.137848
4   75.00   1.000000 0.9748643 -5.298797  8441.137  15826.67   21.42919  -62.445955    -83.294427
5  100.00   1.013220 0.9583926 -4.665077  7965.252  14289.69   17.14977  -65.298841    -41.028284
6  125.00   2.320144 0.9390726 -4.151839  7563.877  13502.60   15.09488  -67.968446     -2.087963
7  150.00   4.757169 0.9170577 -3.717503  7197.853  13180.78   14.29127  -70.461110     86.361975
8  175.00   8.918049 0.8923427 -3.339037  6847.025  13315.61   14.55147  -72.057519    343.913588
9  200.00  15.536499 0.8647434 -3.003487  6502.522  14253.61   16.45367  -70.995992   1032.580832
10 225.00  25.478603 0.8338733 -2.704162  6163.823  16983.21   21.73091  -64.522565   2718.729066
11 250.00  39.736493 0.7990719 -2.439021  5838.469  23875.28   34.41154  -46.421202   6703.095916
12 275.00  59.431251 0.7592362 -2.210199  5543.551  40732.66   64.03183    3.915066  16414.453823
13 300.00  85.837843 0.7124075 -2.025097  5310.940  83790.36  136.63917  167.684049  43147.645492
14 325.00 120.457572 0.6545772 -1.903001  5208.424 212781.85  346.58686  838.184188 140794.870272
15 350.00 165.211289 0.5746875 -1.911364  5449.958 826582.32 1317.08804 5358.265184 878251.837630


CHNOSZ>   # partial reaction auto-completion is possible
CHNOSZ>   basis(c("SiO2","H2O","K+","H+","O2"))
     H K O Si Z ispecies logact state
SiO2 0 0 2  1 0       72      0    aq
H2O  2 0 1  0 0        1      0   liq
K+   0 1 0  0 1        6      0    aq
H+   1 0 0  0 1        3      0    aq
O2   0 0 2  0 0     2691      0   gas

CHNOSZ>   subcrt(c("k-feldspar","kaolinite"),c(-2,1))
subcrt: 2 species at 15 values of T and P 
subcrt: reaction is not balanced; it is missing this composition:
 K O Si  H
 2 7  4 -4
subcrt: adding missing composition from basis definition and restarting...
subcrt: 6 species at 15 values of T and P (wet) 
$reaction
     coeff       name       formula state ispecies
1944    -2 k-feldspar    K(AlSi3)O8    cr     1944
1949     1  kaolinite Al2Si2O5(OH)4    cr     1949
72       4       SiO2          SiO2    aq       72
1       -1      water           H2O   liq        1
6        2         K+            K+    aq        6
3       -2         H+            H+    aq        3

$out
        T          P      logK         G         H          S           V            Cp
1    0.01   1.000000 -9.451752 11813.720  39338.20  101.03791  -44.457604   -941.315278
2   25.00   1.000000 -7.360641 10041.711  24831.76   49.85772  -54.016898   -349.644468
3   50.00   1.000000 -6.136706  9073.958  18785.95   30.28633  -59.012390   -163.137848
4   75.00   1.000000 -5.298797  8441.137  15826.67   21.42919  -62.445955    -83.294427
5  100.00   1.013220 -4.665077  7965.252  14289.69   17.14977  -65.298841    -41.028284
6  125.00   2.320144 -4.151839  7563.877  13502.60   15.09488  -67.968446     -2.087963
7  150.00   4.757169 -3.717503  7197.853  13180.78   14.29127  -70.461110     86.361975
8  175.00   8.918049 -3.339037  6847.025  13315.61   14.55147  -72.057519    343.913588
9  200.00  15.536499 -3.003487  6502.522  14253.61   16.45367  -70.995992   1032.580832
10 225.00  25.478603 -2.704162  6163.823  16983.21   21.73091  -64.522565   2718.729066
11 250.00  39.736493 -2.439021  5838.469  23875.28   34.41154  -46.421202   6703.095916
12 275.00  59.431251 -2.210199  5543.551  40732.66   64.03183    3.915066  16414.453823
13 300.00  85.837843 -2.025097  5310.940  83790.36  136.63917  167.684049  43147.645492
14 325.00 120.457572 -1.903001  5208.424 212781.85  346.58686  838.184188 140794.870272
15 350.00 165.211289 -1.911364  5449.958 826582.32 1317.08804 5358.265184 878251.837630


CHNOSZ>   ## chemical affinities
CHNOSZ>   # basis species
CHNOSZ>   basis(c("CO2","H2O","O2"))
basis: changed basis to CO2 H2O O2.
    C H O ispecies logact state
CO2 1 0 2       69      0    aq
H2O 0 2 1        1      0   liq
O2  0 0 2     2691      0   gas

CHNOSZ>   # species of interest
CHNOSZ>   species(c("CH4","C2H4O2","CO2"))
  CO2 H2O O2 ispecies logact state        name
1   1   2 -2       80     -3    aq     methane
2   2   2 -2      515     -3    aq acetic acid
3   1   0  0       69     -3    aq         CO2

CHNOSZ>   # chemical affinities of formation reactions
CHNOSZ>   # take off $values for complete output
CHNOSZ>   affinity()$values
affinity: temperature is 25 C
energy.args: pressure is Psat
subcrt: 6 species at 298.15 K and 1 bar (wet) 
$`80`
[1] -141.6892

$`515`
[1] -145.885

$`69`
[1] 3


CHNOSZ>   affinity(O2=c(-90,-60,5))$values
affinity: temperature is 25 C
energy.args: pressure is Psat
energy.args: variable 1 is O2 at 5 increments from -90 to -60 
subcrt: 6 species at 298.15 K and 1 bar (wet) 
$`80`
[1]  38.310773  23.310773   8.310773  -6.689227 -21.689227

$`515`
[1]  34.115043  19.115043   4.115043 -10.884957 -25.884957

$`69`
[1] 3 3 3 3 3


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