hkf

## Don't show: data(thermo)
thermo$obigt: 1911 aqueous, 3588 total species
## End(Don't show) ## aqueous species CH4aq <- info(info("methane", "aq"))
checkEOS: Cp of methane aq (859) differs by -2.61 cal K-1 mol-1 from tabulated value
hkf(property = "Cp", parameters = CH4aq)
$aq $aq[[1]] Cp 1 57.62112 $H2O rho QBorn XBorn YBorn epsilon alpha daldT beta 2 997.0614 6.634152e-07 -3.055586e-07 -5.79865e-05 78.24514 0.0002594265 9.564858e-06 4.521877e-05
# the non-solvation heat capacity hkf(property = "Cp", parameters = CH4aq, contrib = "n")
$aq $aq[[1]] Cp 1 53.97703 $H2O rho QBorn XBorn YBorn epsilon alpha daldT beta 2 997.0614 6.634152e-07 -3.055586e-07 -5.79865e-05 78.24514 0.0002594265 9.564858e-06 4.521877e-05
# at different temperature and pressure hkf(property = "Cp", parameters = CH4aq, T = c(373.15,473.15), P = 1000)
$aq $aq[[1]] Cp 1 48.12031 2 49.85861 $H2O rho QBorn XBorn YBorn epsilon alpha daldT beta 2 999.7047 7.926492e-07 -2.806427e-07 -7.472373e-05 58.55280 0.0006324864 3.263428e-06 3.688071e-05 3 923.7063 1.914582e-06 -4.182274e-07 -1.084012e-04 38.28056 0.0009521663 3.458183e-06 5.284237e-05
## crystalline, gas, liquid species CH4gas <- info(info("methane", "gas"))
info.numeric: Cp of methane(gas) is NA; set by EOS parameters to 8.54
cgl(property = "Cp", parameters = CH4gas)
[[1]] Cp 1 8.543362
# melting and vaporization of n-octane C8H18par <- info(info(rep("n-octane", 3), c("cr", "liq", "gas"))) myT <- seq(200, 420, 10) DG0f <- cgl(property = "G", parameters = C8H18par, T = myT, P = 1) cbind(T = myT, which.pmax(DG0f, pmin = TRUE)) # 1 = cr, 2 = liq, 3 = gas
T G 1 200 1 2 210 1 3 220 2 4 230 2 5 240 2 6 250 2 7 260 2 8 270 2 9 280 2 10 290 2 11 300 2 12 310 2 13 320 2 14 330 2 15 340 2 16 350 2 17 360 2 18 370 2 19 380 2 20 390 2 21 400 2 22 410 3 23 420 3
# compare that result with the tabulated transition temperatures print(C8H18par)
name abbrv formula state ref1 ref2 date G H S Cp V a b c 2217 n-octane <NA> C8H18 cr HOKR98 <NA> 30.Aug.06 3951 -65295 59.82 60.03 123.6 -7.08 0.2260 -24000 2783 n-octane <NA> C8H18 liq HOKR98 <NA> 30.Aug.06 1709 -59656 86.25 60.85 158.7 5.27 0.1588 731900 3341 n-octane <NA> C8H18 gas HOKR98 <NA> 30.Aug.06 4112 -49785 111.30 44.84 0.0 -0.91 0.1750 0 d e f lambda T 2217 0 0.000e+00 0 0 216.39 2783 0 0.000e+00 0 0 398.82 3341 0 -7.232e-05 0 0 1000.00