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water

## Don't show: data(thermo)
thermo$obigt: 1809 aqueous, 3368 total species
## End(Don't show) ## calculations along saturation curve T <- seq(273.15, 623.15, 25) # liquid density, from SUPCRT92 water("rho", T=T, P="Psat")
rho 1 999.7782 2 997.0177 3 987.9912 4 974.8369 5 958.3926 6 939.0726 7 917.0577 8 892.3427 9 864.7434 10 833.8733 11 799.0719 12 759.2362 13 712.4075 14 654.5772 15 574.6875
# values of the saturation pressure, Gibbs energy water(c("Psat", "G"), T=T, P="Psat")
Psat G 1 1.000000 -56289.93 2 1.000000 -56688.13 3 1.000000 -57124.27 4 1.000000 -57595.20 5 1.013220 -58098.40 6 2.320144 -58631.71 7 4.757169 -59193.26 8 8.918049 -59781.38 9 15.536499 -60394.50 10 25.478603 -61031.25 11 39.736493 -61690.35 12 59.431251 -62301.65 13 85.837843 -63071.13 14 120.457572 -63790.84 15 165.211289 -64528.89
# derivatives of the dielectric constant (Born functions) water(c("QBorn", "YBorn", "XBorn"), T=T, P="Psat")
QBorn YBorn XBorn 1 6.358789e-07 -4.983210e-05 -3.705488e-07 2 6.636514e-07 -5.798913e-05 -3.056565e-07 3 7.604158e-07 -6.564952e-05 -3.123293e-07 4 9.144133e-07 -7.376574e-05 -3.394583e-07 5 1.136993e-06 -8.272774e-05 -3.804005e-07 6 1.453281e-06 -9.290949e-05 -4.390711e-07 7 1.906248e-06 -1.048443e-04 -5.249732e-07 8 2.568927e-06 -1.193620e-04 -6.547650e-07 9 3.570729e-06 -1.378067e-04 -8.588469e-07 10 5.156325e-06 -1.624786e-04 -1.198071e-06 11 7.831114e-06 -1.976426e-04 -1.809707e-06 12 1.277509e-05 -2.521721e-04 -3.057376e-06 13 2.328664e-05 -3.479667e-04 -6.160726e-06 14 5.175063e-05 -5.565210e-04 -1.719160e-05 15 1.836321e-04 -1.292075e-03 -1.075086e-04
# now at constant pressure water(c("QBorn", "YBorn", "XBorn"), T=T, P=2000)
QBorn YBorn XBorn 1 3.008917e-07 -4.758098e-05 -2.234814e-07 2 3.635263e-07 -5.305377e-05 -2.146022e-07 3 4.298437e-07 -5.840948e-05 -2.156297e-07 4 5.099209e-07 -6.387878e-05 -2.221501e-07 5 6.091712e-07 -6.951973e-05 -2.291804e-07 6 7.327542e-07 -7.534558e-05 -2.371544e-07 7 8.867312e-07 -8.139605e-05 -2.473538e-07 8 1.078433e-06 -8.774143e-05 -2.609294e-07 9 1.316934e-06 -9.447920e-05 -2.789023e-07 10 1.613599e-06 -1.017308e-04 -3.021737e-07 11 1.982701e-06 -1.096385e-04 -3.315172e-07 12 2.442138e-06 -1.183624e-04 -3.675474e-07 13 3.014248e-06 -1.280750e-04 -4.106622e-07 14 3.726675e-06 -1.389555e-04 -4.609576e-07 15 4.613237e-06 -1.511802e-04 -5.181166e-07
## comparing the formulations T <- convert(c(25, 100, 200, 300), "K") # use IAPWS-95 (experimental for now) thermo$opt$water <<- "IAPWS95" water(water.props(), T=T)
water.IAPWS95: calculating 4 values for rho A G S U H Cv Cp Speed diel YBorn QBorn XBorn NBorn UBorn V rho Psat de.dT de.dP P A G S U H Cv Cp Speed diel YBorn 1 -55814.06 -56687.71 16.71230 -67434.50 -68316.76 17.81535 18.00372 4797.468 78.38084 -5.848295e-05 2 -57224.74 -58098.37 20.75976 -66081.45 -66963.69 16.22477 18.15165 6318.160 55.51178 -8.298250e-05 3 -59527.94 -60394.28 25.16593 -64223.90 -65098.85 14.28620 19.35798 9042.855 34.76654 -1.408909e-04 4 -62248.96 -63071.12 29.14717 -62146.48 -62977.24 13.14546 24.75981 10434.110 20.07577 -3.623493e-04 QBorn XBorn NBorn UBorn V rho Psat de.dT de.dP 1 5.934840e-07 -2.773805e-07 -1.289940e-10 4.070962e-09 18.06862 997.0470 1.00000 -0.3589676 -0.0194820523 2 1.159833e-06 -3.876552e-07 -4.967554e-10 1.196526e-08 18.79823 958.3491 1.01418 -0.2556236 -0.0065301567 3 3.830022e-06 -9.164509e-07 -3.593861e-09 5.491354e-08 20.83513 864.6581 15.54939 -0.1697875 0.0001014997 4 2.480856e-05 -6.426554e-06 -9.333194e-08 7.777806e-07 25.29753 712.1356 85.87867 -0.1443741 0.0080012238 P 1 0.9997419 2 1.0141784 3 15.5493877 4 85.8786676
# use SUPCRT92 (the default) thermo$opt$water <<- "SUPCRT92" water(water.props(), T=T)
A G S U H Cv Cp Speed alpha beta 1 -55814.06 -56688.13 16.71239 -67434.46 -68317.14 17.82136 18.01280 149572.25 0.0002593226 4.523082e-05 2 -57224.77 -58098.40 20.75956 -66081.54 -66963.78 16.23669 18.15793 154171.14 0.0007500729 4.909298e-05 3 -59528.16 -60394.50 25.16818 -64223.03 -65097.99 14.28333 19.32884 132927.66 0.0013772038 8.856424e-05 4 -62248.93 -63071.13 29.14072 -62150.13 -62980.94 13.18363 24.73943 90574.94 0.0032727071 3.210775e-04 diel visc tcond surten tdiff Prndtl visck albe ZBorn 1 78.24120 0.0089051537 0.001451101 71.97013 0.001455636 6.1360042 0.008931791 5.733317 -0.01278099 2 55.49238 0.0028183306 0.001623161 58.90862 0.001680317 1.7500774 0.002940685 15.278618 -0.01802049 3 34.90937 0.0013435682 0.001585576 37.66963 0.001708967 0.9091569 0.001553719 15.550337 -0.02864560 4 20.40832 0.0008594521 0.001308992 14.35368 0.001338006 0.9016438 0.001206405 10.192889 -0.04899962 YBorn QBorn daldT XBorn V rho Psat E kT 1 -5.798913e-05 6.636514e-07 9.571444e-06 -3.056565e-07 18.06909 997.0177 1.00000 0.004685723 0.0008172796 2 -8.272774e-05 1.136993e-06 5.394987e-06 -3.804005e-07 18.79731 958.3926 1.01322 0.014099350 0.0009228158 3 -1.378067e-04 3.570729e-06 8.790009e-06 -8.588469e-07 20.83300 864.7434 15.53650 0.028691290 0.0018450591 4 -3.479667e-04 2.328664e-05 5.363229e-05 -6.160726e-06 25.28777 712.4075 85.83784 0.082759476 0.0081193345
## functions of temperature, density # calculate density at 500 K, 500 bar rho <- rho.IAPWS95(T=500, P=500) # calculate pressure (= 50 MPa) at this density IAPWS95("P", T=500, rho=rho)
p 1 50
# calculate dielectric constant water.AW90(T=500, rho=rho, P=50)
[1] 32.54731
## calculating Q Born function # after Table 22 of Johnson and Norton, 1991 thermo$opt$water <<- "SUPCRT92" T <- rep(c(375, 400, 425, 450, 475), each=5) P <- rep(c(250, 300, 350, 400, 450), 5) w <- water("QBorn", T=convert(T, "K"), P=P) # the rest is to make a neat table w <- as.data.frame(matrix(w[[1]], nrow=5)) colnames(w) <- T[1:5*5] rownames(w) <- P[1:5] print(w)
375 400 425 450 475 250 4.550761e-04 0.0038535648 0.0024521064 0.0019850838 0.001722244 300 1.576272e-04 0.0024803336 0.0026610046 0.0019996332 0.001690020 350 9.429221e-05 0.0004264376 0.0020475555 0.0019040904 0.001611918 400 6.686170e-05 0.0001945159 0.0007988531 0.0014967134 0.001446774 450 5.159480e-05 0.0001206553 0.0003588294 0.0008965782 0.001165101


next up previous
Next: [4] subcrt Up: CHNOSZ examples Previous: hkf