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Different transport properties

Open Jakubanoo opened this issue 4 years ago • 1 comments

I compared transport properties i got from rmg job with transport properties from rmg.mit.edu database

Ar                  0     136.501     3.330     0.000     0.000     0.000    ! NIST_Fluorine
He                  0      10.200     2.576     0.000     0.000     0.000    ! NOx2018
Ne                  0     148.600     3.758     0.000     0.000     0.000    ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!
HD(1)               2     494.512     6.103     0.000     0.000     0.000    ! Epsilon & sigma estimated with Tc=642.22 K, Pc=41.04 bar (from Joback method)
C2H4Cl(92)          2     348.883     4.871     0.000     0.000     0.000    ! Epsilon & sigma estimated with Tc=453.10 K, Pc=56.96 bar (from Joback method)
S(91)               2     421.795     5.518     0.000     0.000     0.000    ! Epsilon & sigma estimated with Tc=547.79 K, Pc=47.37 bar (from Joback method)
SCCCl(90)           2     421.795     5.518     0.000     0.000     0.000    ! Epsilon & sigma estimated with Tc=547.79 K, Pc=47.37 bar (from Joback method)
C2H3Cl(89)          2     349.153     4.659     0.000     0.000     0.000    ! Epsilon & sigma estimated with Tc=453.45 K, Pc=65.14 bar (from Joback method)
S(95)               2     494.512     6.103     0.000     0.000     0.000    ! Epsilon & sigma estimated with Tc=642.22 K, Pc=41.04 bar (from Joback method)
H(10)               0     145.000     2.050     0.000     0.000     0.000    ! NIST_Fluorine
S(134)              2     399.300     5.949     0.000     0.000     0.000    ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!
H2(22)              1      38.000     2.920     0.000     0.790   280.000    ! NIST_Fluorine
S(96)               2     494.512     6.103     0.000     0.000     0.000    ! Epsilon & sigma estimated with Tc=642.22 K, Pc=41.04 bar (from Joback method)
C2H4Cl(99)          2     348.883     4.871     0.000     0.000     0.000    ! Epsilon & sigma estimated with Tc=453.10 K, Pc=56.96 bar (from Joback method)
CCCl(107)           2     348.883     4.871     0.000     0.000     0.000    ! Epsilon & sigma estimated with Tc=453.10 K, Pc=56.96 bar (from Joback method)
S(159)              2     399.300     5.949     0.000     0.000     0.000    ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!
S(203)              2     505.011     6.083     0.000     0.000     0.000    ! Epsilon & sigma estimated with Tc=655.86 K, Pc=42.33 bar (from Joback method)
S(157)              2     399.300     5.949     0.000     0.000     0.000    ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!
S(154)              2     531.400     4.687     0.000     0.000     0.000    ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!
S(320)              2     531.400     4.687     0.000     0.000     0.000    ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!
S(105)              2     421.795     5.518     0.000     0.000     0.000    ! Epsilon & sigma estimated with Tc=547.79 K, Pc=47.37 bar (from Joback method)
S(318)              2     531.400     4.687     0.000     0.000     0.000    ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!
S(474)              2     399.300     5.949     0.000     0.000     0.000    ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!
S(498)              2     399.300     5.949     0.000     0.000     0.000    ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!
S(487)              2     399.300     5.949     0.000     0.000     0.000    ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!
S(325)              2     399.300     5.949     0.000     0.000     0.000    ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!
S(501)              2     590.308     6.565     0.000     0.000     0.000    ! Epsilon & sigma estimated with Tc=766.63 K, Pc=39.36 bar (from Joback method)
S(492)              2     3319.97     0         0.000     0.000     0.000    ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!
S(106)              2     421.795     5.518     0.000     0.000     0.000    ! Epsilon & sigma estimated with Tc=547.79 K, Pc=47.37 bar (from Joback method)
SH(17)              1     847.000     3.900     0.000     0.000     1.000    ! NOx2018
H2S(20)             2     301.000     3.600     0.000     0.000     1.000    ! NOx2018
S(571)              2     425.538     5.554     0.000     0.000     0.000    ! Epsilon & sigma estimated with Tc=552.65 K, Pc=46.85 bar (from Joback method)
S(467)              2     652.412     7.091     0.000     0.000     0.000    ! Epsilon & sigma estimated with Tc=847.29 K, Pc=34.52 bar (from Joback method)
S(466)              2     399.300     5.949     0.000     0.000     0.000    ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!
S(456)              2     399.300     5.949     0.000     0.000     0.000    ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!
S(451)              2     399.300     5.949     0.000     0.000     0.000    ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!
S(425)              2     399.300     5.949     0.000     0.000     0.000    ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!
S(427)              2     505.011     6.083     0.000     0.000     0.000    ! Epsilon & sigma estimated with Tc=655.86 K, Pc=42.33 bar (from Joback method)
S(482)              2     399.300     5.949     0.000     0.000     0.000    ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!
S(793)              2     399.300     5.949     0.000     0.000     0.000    ! Epsilon & sigma estimated with fixed Lennard Jones Parameters. This is the fallback method! Try improving transport databases!

Even Ar is different epsilon=136.501 in my output, and epsilon=1134.93 in database.

Is this normal?

Thank you in advace.

Jakubanoo avatar Jul 20 '21 06:07 Jakubanoo

I think the Chemkin format values aren't quite what you think they are. See Cantera's documentation on Chemkin transport files here: https://cantera.org/tutorials/ck2cti-tutorial.html#sand98.

mjohnson541 avatar Aug 30 '21 15:08 mjohnson541

This issue is being automatically marked as stale because it has not received any interaction in the last 90 days. Please leave a comment if this is still a relevant issue, otherwise it will automatically be closed in 30 days.

github-actions[bot] avatar Jun 21 '23 22:06 github-actions[bot]