241 lines
11 KiB
Plaintext
241 lines
11 KiB
Plaintext
Orthohydrogen !Short name
|
|
1333-74-0o !CAS number
|
|
Orthohydrogen !Full name
|
|
H2 !Chemical formula {H2}
|
|
R-702 !Synonym
|
|
2.01594 !Molar mass [g/mol]
|
|
14.008 !Triple point temperature [K]
|
|
20.380 !Normal boiling point [K]
|
|
33.22 !Critical temperature [K]
|
|
1310.65 !Critical pressure [kPa]
|
|
15.445 !Critical density [mol/L]
|
|
-0.218 !Acentric factor
|
|
0.0 !Dipole moment [Debye]; (exactly zero due to symmetry)
|
|
OT0 !Default reference state (see paragraph below)
|
|
25.0 0.1 1937.1 141.7777
|
|
10.0 !Version number
|
|
1049 !UN Number :UN:
|
|
cryogen !Family :Family:
|
|
285.83 !Heating value (upper) [kJ/mol] :Heat:
|
|
A3 !Safety Group (ASHRAE Standard 34, 2010) :Safety:
|
|
???? !Standard InChI String :InChi:
|
|
???? !Standard InChI Key :InChiKey:
|
|
8d757b40 (hydrogen) !Alternative fluid for mixing rules :AltID:
|
|
8d757b4b !Hash number from InChI Key :Hash:
|
|
|
|
|
|
!Quantum mechanics requires orthohydrogen to retain rotational energy at low temperatures, even below the triple point
|
|
! temperature, that manifests in significantly higher ideal-gas thermal properties relative to parahydrogen. The
|
|
! traditional reference state determination method of setting the enthalpy and entropy of an ideal-gas equal to zero for a
|
|
! saturated liquid at the normal boiling point does not account for this difference and results in false comparisons
|
|
! between parahydrogen and orthohydrogen. To allow the orthohydrogen and parahydrogen equations of state to accurately
|
|
! reflect these differences, the reference state properties for orthohydrogen have been set in agreement with those
|
|
! tabulated in LeRoy et al., J. Phys. Chem., 94:923-929, 1990.
|
|
!
|
|
!To mix this with parahydrogen, see the note in the parahyd.fld file.
|
|
|
|
|
|
!The fluid files contain general information about the fluid in the first 15 to 20 lines, followed by sections for the
|
|
! equations of state, transport equations, and auxiliary equations. Equations of state are listed first. The NIST recommended
|
|
! equations begin with a hash mark (#). The secondary equations begin with the @ symbol. These symbols can be swapped to
|
|
! select a secondary equation as primary and the primary as secondary. The equation of state section also contains auxiliary
|
|
! equations for the ideal gas heat capacity or ideal gas Helmholtz energy. Below the equations of state (both primary and
|
|
! secondary) are the transport equations, first viscosity and then thermal conductivity. These are then followed by the
|
|
! secondary equations if available. The transport section also contains auxiliary equations required to calculate either the
|
|
! dilute gas state or the critical enhancement. At the end of the file are additional but not necessary auxiliary equations,
|
|
! including simple equations for the vapor pressure, saturated liquid and vapor densities, melting line (for some fluids), and
|
|
! sublimation line (for even fewer fluids). This section also contains the equations for dielectric constant and surface
|
|
! tension if available. The sections are divided by different symbols (these being _-+=^*~) to aid the eye in locating a
|
|
! particular section. Secondary equations are indented 10 spaces to avoid confusion with the NIST recommended equations. The
|
|
! end of the fluid file is marked with @END. Anything below that is ignored.
|
|
|
|
|
|
! compiled by E.W. Lemmon, NIST Physical and Chemical Properties Division, Boulder, Colorado
|
|
! 01-01-10 EWL, Original version.
|
|
! 06-17-10 CKL, Add ancillary equations for sat. densities.
|
|
|
|
|
|
|
|
|
|
________________________________________________________________________________
|
|
|
|
#EOS !---Equation of state---
|
|
FEQ !Helmholtz equation of state for orthohydrogen of Leachman et al. (2009).
|
|
:TRUECRITICALPOINT: 33.22 15.445 !True EOS critical point [K, mol/L] (where dP/dD=0 and d^2P/dD^2=0 at constant T)
|
|
:DOI: 10.1063/1.3160306
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?Leachman, J.W., Jacobsen, R.T, Penoncello, S.G., and Lemmon, E.W.,
|
|
? "Fundamental Equations of State for Parahydrogen, Normal Hydrogen, and Orthohydrogen,"
|
|
? J. Phys. Chem. Ref. Data, 38(3):721-748, 2009.
|
|
?
|
|
?The orthohydrogen formulation is based purely on predicted properties. Uncertainties
|
|
? are the same to those for the normal hydrogen formulation from this work.
|
|
?
|
|
!```````````````````````````````````````````````````````````````````````````````
|
|
14.008 !Lower temperature limit [K]
|
|
1000.0 !Upper temperature limit [K]
|
|
2000000.0 !Upper pressure limit [kPa]
|
|
38.21 !Maximum density [mol/L]
|
|
CPP !Pointer to Cp0 model
|
|
2.01594 !Molar mass [g/mol]
|
|
14.008 !Triple point temperature [K]
|
|
7.560 !Pressure at triple point [kPa]
|
|
38.2 !Density at triple point [mol/L]
|
|
20.38 !Normal boiling point temperature [K]
|
|
-0.218 !Acentric factor
|
|
33.22 1310.65 15.445 !Tc [K], pc [kPa], rhoc [mol/L]
|
|
33.22 15.445 !Reducing parameters [K, mol/L]
|
|
8.314472 !Gas constant [J/mol-K]
|
|
9 4 5 12 0 0 0 0 0 0 0 0 !# terms and # coefs/term for normal terms, Gaussian terms, and Gao terms
|
|
0.01 1.0 4. 0. !a(i),t(i),d(i),l(i)
|
|
-6.83148 0.7333 1. 0.
|
|
2.11505 1.1372 1. 0.
|
|
4.38353 0.5136 1. 0.
|
|
0.211292 0.5638 2. 0.
|
|
-1.00939 1.6248 2. 0.
|
|
0.142086 1.8290 3. 0.
|
|
-0.876960 2.4040 1. 1.
|
|
0.804927 2.1050 3. 1.
|
|
-0.710775 4.1 2. 2. 2. -1.169 -0.4555 1.5444 0.6366 0. 0. 0.
|
|
0.0639688 7.658 1. 2. 2. -0.894 -0.4046 0.6627 0.3876 0. 0. 0.
|
|
0.0710858 1.259 3. 2. 2. -0.04 -0.0869 0.763 0.9437 0. 0. 0.
|
|
-0.087654 7.589 1. 2. 2. -2.072 -0.4415 0.6587 0.3976 0. 0. 0.
|
|
0.647088 3.9460 1. 2. 2. -1.306 -0.5743 1.4327 0.9626 0. 0. 0.
|
|
eta beta gamma epsilon
|
|
EXP[eta*(delta-epsilon)^2+beta*(tau-gamma)^2]
|
|
|
|
|
|
#AUX !---Auxiliary function for Cp0
|
|
CPP !Ideal gas heat capacity function for orthohydrogen of Leachman et al. (2009).
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?Leachman, J.W., Jacobsen, R.T, Penoncello, S.G., and Lemmon, E.W., 2009.
|
|
?
|
|
!```````````````````````````````````````````````````````````````````````````````
|
|
0. !
|
|
10000. !
|
|
0. !
|
|
0. !
|
|
1.0 8.314472 !Reducing parameters for T, Cp0
|
|
1 4 0 0 0 0 0 !Nterms: polynomial, exponential, cosh, sinh
|
|
2.5 0.0
|
|
2.54151 856.0
|
|
-2.3661 1444.0
|
|
1.00365 2194.0
|
|
1.22447 6968.0
|
|
|
|
|
|
#AUX !---Auxiliary function for PX0
|
|
PX0 !Helmholtz energy ideal-gas function for orthohydrogen of Leachman et al. (2009).
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?Leachman, J.W., Jacobsen, R.T, Penoncello, S.G., and Lemmon, E.W., 2009.
|
|
?
|
|
!```````````````````````````````````````````````````````````````````````````````
|
|
1 2 4 0 0 0 0 0 !Nterms: ai*log(tau**ti); ai*tau**ti; ai*log(1-exp(bi*tau))
|
|
1.5 1.0 !ai, ti for [ai*log(tau**ti)] terms
|
|
-5.6016156823632457 0.0 !aj, ti for [ai*tau**ti] terms
|
|
5.1318379867780717 1.0 !aj, ti for [ai*tau**ti] terms
|
|
2.54151 856.0 !aj, ti for [ai*log(1-exp(-ti/T)] terms
|
|
-2.3661 1444.0
|
|
1.00365 2194.0
|
|
1.22447 6968.0
|
|
|
|
|
|
#AUX !---Auxiliary function for PH0
|
|
PH0 !Ideal gas Helmholtz form for orthohydrogen.
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?Leachman, J.W., Jacobsen, R.T, Penoncello, S.G., and Lemmon, E.W., 2009.
|
|
?
|
|
!```````````````````````````````````````````````````````````````````````````````
|
|
0. !
|
|
10000. !
|
|
0. !
|
|
0. !
|
|
1 2 4 0 0 0 0 0 !Nterms: ai*log(tau**ti); ai*tau**ti; ai*log(1-exp(bi*tau)); cosh; sinh
|
|
1.5 1.0 !ai, ti for [ai*log(tau**ti)] terms
|
|
-1.4675442336 0.0 !aj, ti for [ai*tau**ti] terms
|
|
1.8845068862 1.0
|
|
2.54151 -25.7676098736 !aj, ti for [ai*log(1-exp(ti*tau)] terms
|
|
-2.3661 -43.4677904877
|
|
1.00365 -66.044551475
|
|
1.22447 -209.7531607465
|
|
|
|
|
|
|
|
|
|
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
|
|
|
|
#PS !---Vapor pressure---
|
|
PS5 !Vapor pressure equation for orthohydrogen of Leachman et al. (2009).
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?Functional Form: P=Pc*EXP[SUM(Ni*Theta^ti)*Tc/T] where Theta=1-T/Tc, Tc and Pc
|
|
? are the reducing parameters below, which are followed by rows containing Ni and ti.
|
|
?
|
|
!```````````````````````````````````````````````````````````````````````````````
|
|
0. !
|
|
10000. !
|
|
0. !
|
|
0. !
|
|
33.22 1310.65 !Reducing parameters
|
|
4 0 0 0 0 0 !Number of terms in equation
|
|
-4.88684 1.0
|
|
1.05310 1.5
|
|
0.856947 2.7
|
|
-0.185355 6.2
|
|
|
|
|
|
#DL !---Saturated liquid density---
|
|
DL1 !Saturated liquid density equation for orthohydrogen of Cullimore (2010).
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?Cullimore, I.D., 2010.
|
|
?
|
|
?Functional Form: D=Dc*[1+SUM(Ni*Theta^ti)] where Theta=1-T/Tc, Tc and Dc are
|
|
? the reducing parameters below, which are followed by rows containing Ni and ti.
|
|
?
|
|
!```````````````````````````````````````````````````````````````````````````````
|
|
0. !
|
|
10000. !
|
|
0. !
|
|
0. !
|
|
33.22 15.445 !Reducing parameters
|
|
5 0 0 0 0 0 !Number of terms in equation
|
|
4.3911 0.53
|
|
-7.5872 0.93
|
|
10.402 1.35
|
|
-7.2651 1.8
|
|
1.8302 2.4
|
|
|
|
|
|
#DV !---Saturated vapor density---
|
|
DV3 !Saturated vapor density equation for orthohydrogen of Cullimore (2010).
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?Cullimore, I.D., 2010.
|
|
?
|
|
?Functional Form: D=Dc*EXP[SUM(Ni*Theta^ti)] where Theta=1-T/Tc, Tc and Dc are
|
|
? the reducing parameters below, which are followed by rows containing Ni and ti.
|
|
?
|
|
!```````````````````````````````````````````````````````````````````````````````
|
|
0. !
|
|
10000. !
|
|
0. !
|
|
0. !
|
|
33.22 15.445 !Reducing parameters
|
|
6 0 0 0 0 0 !Number of terms in equation
|
|
-3.1463 0.491
|
|
-16.183 2.1
|
|
31.803 2.9
|
|
-219.61 4.4
|
|
431.23 5.0
|
|
-255.91 5.5
|
|
|
|
|
|
@END
|
|
c 1 2 3 4 5 6 7 8
|
|
c2345678901234567890123456789012345678901234567890123456789012345678901234567890
|