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hkf

## Don't show: data(thermo)
thermo$obigt: 1809 aqueous, 3368 total species
## End(Don't show) ## aqueous species a <- info(info("methane","aq")) hkf(property="Cp",ghs=a,eos=a)
[[1]] Cp 1 66.26773
# the non-solvation heat capacity hkf(property="Cp",ghs=a,eos=a,contrib="n")
[[1]] Cp 1 63.37159
# at different temperature and pressure hkf(property="Cp",ghs=a,eos=a,T=c(373.15,473.15),P=1000)
[[1]] Cp 1 50.39304 2 50.12572
## crystalline, gas, liquid species a <- info(info("methane","gas"))
info.numeric: Cp of methane(gas) is NA; set by EOS parameters to 8.54
cgl(property="Cp",ghs=a,eos=a)
[[1]] Cp 1 8.543362
# melting and vaporization of n-octane a <- info(info(rep("n-octane",3),c("cr","liq","gas"))) b <- cgl(property="G",ghs=a,eos=a,T=seq(200,420,10),P=1) which.pmax(b,pmin=TRUE) # 1 = cr, 2 = liq, 3 = gas
[1] 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3
# compare that result with the tabulated transition temperatures print(a)
name abbrv formula state ref1 ref2 date G H S Cp V a b c 2078 n-octane <NA> C8H18 cr HOK+98 <NA> 30.Aug.06 3951 -65295 59.82 60.03 123.6 -7.08 0.2260 -24000 2562 n-octane <NA> C8H18 liq HOK+98 <NA> 30.Aug.06 1709 -59656 86.25 60.85 158.7 5.27 0.1588 731900 3119 n-octane <NA> C8H18 gas HOK+98 <NA> 30.Aug.06 4112 -49785 111.30 44.84 0.0 -0.91 0.1750 0 d e f lambda T 2078 0 0.000e+00 0 0 216.39 2562 0 0.000e+00 0 0 398.82 3119 0 -7.232e-05 0 0 1000.00


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Next: water Up: CHNOSZ examples Previous: [1] protein.info