451 lines
22 KiB
Plaintext
451 lines
22 KiB
Plaintext
MDM !Short name
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107-51-7 !CAS number
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Octamethyltrisiloxane !Full name
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C8H24O2Si3 !Chemical formula {C8H24O2Si3}
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MDM !Synonym
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236.53146 !Molar mass [g/mol]
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187.2 !Triple point temperature [K]
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425.630 !Normal boiling point [K]
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565.3609 !Critical temperature [K]
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1437.5 !Critical pressure [kPa]
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1.134 !Critical density [mol/L]
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0.524 !Acentric factor
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0.99 !Dipole moment [Debye]; Sauer, R.O. and Mead, D.J., J. Am. Chem. Soc., 68(9):1794-1797, 1946.
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NBP !Default reference state
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10.0 !Version number
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???? !UN Number :UN:
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siloxane !Family :Family:
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???? !Heating value (upper) [kJ/mol] :Heat:
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1S/C8H24O2Si3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h1-8H3 :InChi: !Standard InChI String
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CXQXSVUQTKDNFP-UHFFFAOYSA-N !Standard InChI Key :InChiKey:
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4be67b80 !Hash number from InChI Key :Hash:
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!The fluid files contain general information about the fluid in the first 15 to 20 lines, followed by sections for the
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! equations of state, transport equations, and auxiliary equations. Equations of state are listed first. The NIST recommended
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! equations begin with a hash mark (#). The secondary equations begin with the @ symbol. These symbols can be swapped to
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! select a secondary equation as primary and the primary as secondary. The equation of state section also contains auxiliary
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! equations for the ideal gas heat capacity or ideal gas Helmholtz energy. Below the equations of state (both primary and
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! secondary) are the transport equations, first viscosity and then thermal conductivity. These are then followed by the
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! secondary equations if available. The transport section also contains auxiliary equations required to calculate either the
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! dilute gas state or the critical enhancement. At the end of the file are additional but not necessary auxiliary equations,
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! including simple equations for the vapor pressure, saturated liquid and vapor densities, melting line (for some fluids), and
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! sublimation line (for even fewer fluids). This section also contains the equations for dielectric constant and surface
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! tension if available. The sections are divided by different symbols (these being _-+=^*~) to aid the eye in locating a
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! particular section. Secondary equations are indented 10 spaces to avoid confusion with the NIST recommended equations. The
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! end of the fluid file is marked with @END. Anything below that is ignored.
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! compiled by E.W. Lemmon, NIST Physical and Chemical Properties Division, Boulder, Colorado
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! and A.Guardone, Dip. Ing. Aerospaziale, Politecnico di Milano, Italy
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! Optimization done by N.R. Nannan, Delft University of Technology, P&E, Delft, the Netherlands
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! 21-08-06 (21 AUgust 2006).
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! 14-09-07 MLH, Add predictive ECS transport.
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! 05-11-07 MLH, Add predictive Chung viscosity.
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! 20-11-07 MLH, Add predictive Chung thermal conductivity.
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! 09-29-09 MLH, Revise transport with limited data.
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! 04-19-10 TMB, Add equation of state of Colonna et al.
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! 08-23-10 IDC, Add ancillary equations.
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! 04-17-14 EWL, Add surface tension coefficients of Mulero et al. (2014).
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! 01-26-16 MLH, Revise transport.
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! 08-04-16 MK, Add new equation of Thol et al.
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! 02-04-17 MLH, Refit ECS with new EOS.
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________________________________________________________________________________
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#EOS !---Equation of state---
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FEQ !Helmholtz equation of state for MDM of Thol et al. (2017).
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:TRUECRITICALPOINT: 565.3609 1.134 !True EOS critical point [K, mol/L] (where dP/dD=0 and d^2P/dD^2=0 at constant T)
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:DOI: 10.1021/acs.jced.7b00092
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Thol, M., Dubberke, F.H, Baumhögger, E., Vrabec, J., and Span, R.,
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? "Speed of Sound Measurements and Fundamental Equations of State
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? for Octamethyltrisiloxane and Decamethyltetrasiloxane,"
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? J. Chem. Eng. Data, 62:2633-2648, 2017. doi: 10.1021/acs.jced.7b00092
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?
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?The equations for MDM and MD2m are valid from the triple point temperature up
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? to a maximum temperature of Tmax,MDM = 570 K and Tmax,MD2M = 600 K with a
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? maximum pressure of 130 MPa. The uncertainty in density calculated with the new
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? equations of state is 0.15 %. The speed of sound can be reproduced with an
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? uncertainty of 0.3 % for MDM and 0.2 % for MD2M. The uncertainty of vapor
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? pressure calculations is 0.5 %.
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?
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!```````````````````````````````````````````````````````````````````````````````
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187.2 !Lower temperature limit [K]
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570.0 !Upper temperature limit [K]
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130000.0 !Upper pressure limit [kPa]
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3.91 !Maximum density [mol/L]
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CPP !Pointer to Cp0 model
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236.53146 !Molar mass [g/mol]
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187.2 !Triple point temperature [K]
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0.0000010815 !Pressure at triple point [kPa]
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3.91 !Density at triple point [mol/L]
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425.630 !Normal boiling point temperature [K]
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0.524 !Acentric factor
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565.3609 1437.5 1.134 !Tc [K], pc [kPa], rhoc [mol/L]
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565.3609 1.134 !Reducing parameters [K, mol/L]
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8.3144598 !Gas constant [J/mol-K]
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10 4 5 12 0 0 0 0 0 0 0 0 !# terms and # coefs/term for normal terms, Gaussian terms, and Gao terms
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0.05039724 1.0 4. 0. !a(i),t(i),d(i),l(i)
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1.189992 0.188 1. 0.
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-2.468723 1.03 1. 0.
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-0.743856 0.7 2. 0.
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0.4434056 0.464 3. 0.
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-1.371359 2.105 1. 2.
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-1.529621 1.376 3. 2.
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0.4445898 0.8 2. 1.
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-1.009921 1.8 2. 2.
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-0.05903694 1.005 7. 1.
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3.515188 0.7 1. 2. 2. -0.986 -0.966 1.25 0.928 0. 0. 0.
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0.08367608 0.66 1. 2. 2. -1.715 -0.237 1.438 2.081 0. 0. 0.
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1.646856 1.138 3. 2. 2. -0.837 -0.954 0.894 0.282 0. 0. 0.
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-0.2851917 1.56 2. 2. 2. -1.312 -0.861 0.9 1.496 0. 0. 0.
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-2.457571 1.31 2. 2. 2. -1.191 -0.909 0.899 0.805 0. 0. 0.
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eta beta gamma epsilon
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EXP[eta*(delta-epsilon)^2+beta*(tau-gamma)^2]
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#AUX !---Auxiliary function for Cp0
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CPP !Ideal gas heat capacity function for MDM of Thol et al. (2017).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Thol, M., Dubberke, F.H, Baumhögger, E., Vrabec, J., and Span, R., 2017.
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?
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!```````````````````````````````````````````````````````````````````````````````
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0. !
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10000. !
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0. !
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0. !
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1.0 8.3144598 !Reducing parameters for T, Cp0
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1 3 0 0 0 0 0 !Nterms: polynomial, exponential, cosh, sinh
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4.0 0.0
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28.817 20.0
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46.951 1570.0
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31.054 4700.0
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#AUX !---Auxiliary function for PX0
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PX0 !Helmholtz energy ideal-gas function for MDM of Thol et al. (2017).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Thol, M., Dubberke, F.H, Baumhögger, E., Vrabec, J., and Span, R., 2017.
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?
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!```````````````````````````````````````````````````````````````````````````````
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1 2 3 0 0 0 0 0 !Nterms: ai*log(tau**ti); ai*tau**ti; ai*log(1-exp(bi*tau))
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3.0 1.0 !ai, ti for [ai*log(tau**ti)] terms
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117.9946079119984006 0.0 !aj, ti for [ai*tau**ti] terms
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-19.6600765477352155 1.0 !aj, ti for [ai*tau**ti] terms
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28.817 20.0 !aj, ti for [ai*log(1-exp(-ti/T)] terms
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46.951 1570.0
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31.054 4700.0
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#AUX !---Auxiliary function for PH0
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PH0 !Ideal gas Helmholtz form for MDM.
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Thol, M., Dubberke, F.H, Baumhögger, E., Vrabec, J., and Span, R., 2017.
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?
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!```````````````````````````````````````````````````````````````````````````````
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0. !
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10000. !
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0. !
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0. !
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1 2 3 0 0 0 0 0 !Nterms: ai*log(tau**ti); ai*tau**ti; ai*log(1-exp(bi*tau)); cosh; sinh
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3.0 1.0 !ai, ti for [ai*log(tau**ti)] terms
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117.9946064218 0.0 !aj, ti for [ai*tau**ti] terms
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-19.6600754238 1.0
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28.817 -0.0353756335 !aj, ti for [ai*log(1-exp(ti*tau)] terms
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46.951 -2.7769872306
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31.054 -8.3132738751
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--------------------------------------------------------------------------------
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@EOS !---Equation of state---
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FE1 !Helmholtz equation of state for MDM of Colonna et al. (2008).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Colonna, P., Nannan, N.R., and Guardone, A.,
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? "Multiparameter Equations of State for Siloxanes,"
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? Fluid Phase Equilibria, 263:115-130, 2008.
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?
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!```````````````````````````````````````````````````````````````````````````````
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187.2 !Lower temperature limit [K]
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673. !Upper temperature limit [K]
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30000. !Upper pressure limit [kPa]
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3.94 !Maximum density [mol/L]
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CP1 !Pointer to Cp0 model
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236.53146 !Molar mass [g/mol]
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187.2 !Triple point temperature [K]
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0.0000007991 !Pressure at triple point [kPa]
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3.93 !Density at triple point [mol/L]
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425.66 !Normal boiling point temperature [K]
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0.529 !Acentric factor
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564.09 1415.0 1.0854366214 !Tc [K], pc [kPa], rhoc [mol/L]
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564.09 1.0854366214 !Reducing parameters [K, mol/L]
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8.314472 !Gas constant [J/mol-K]
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12 4 0 0 0 0 0 0 0 0 0 0 !# terms and # coefs/term for normal terms, Gaussian terms, and Gao terms
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1.19735372 0.25 1. 0. !a(i),t(i),d(i),l(i)
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-2.40380622 1.125 1. 0.
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0.32565640 1.5 1. 0.
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-0.19971259 1.375 2. 0.
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0.11206277 0.25 3. 0.
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0.00015893999 0.875 7. 0.
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0.51234323 0.625 2. 1.
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-0.020660361 1.75 5. 1.
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-0.38978114 3.625 1. 2.
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-0.11869310 3.625 4. 2.
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-0.037203537 14.5 3. 3.
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0.018359984 12.0 4. 3.
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@AUX !---Auxiliary function for Cp0
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CP1 !Ideal gas heat capacity function for MDM.
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Colonna, P., Nannan, N.R., and Guardone, A.,
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?
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!```````````````````````````````````````````````````````````````````````````````
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0. !
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10000. !
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0. !
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0. !
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1.0 1.0 !Reducing parameters for T, Cp0
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1 0 1 1 0 0 0 !Nterms: polynomial, exponential, cosh, sinh
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275.1 0.0
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266040871.9 -2.0 802.6 -1.0 -2.0
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2051643622.0 -2.0 1829.6 -1.0 -2.0
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++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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#TRN !---ECS Transport---
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ECS !Extended Corresponding States model (Nitrogen reference); fit to limited data for MDM.
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:DOI: 10.6028/NIST.IR.8209
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Huber, M.L., "Models for the Viscosity, Thermal Conductivity, and Surface Tension
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? of Selected Pure Fluids as Implemented in REFPROP v10.0," NISTIR 8209, 2018.
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? doi: 10.6028/NIST.IR.8209
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?
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?VISCOSITY
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? Abbas, R., Ihmels, E.C., Enders, S., Gmehling, J., "Measurement of Transport Properties for Selected Siloxanes and their Mixtures Used as Working Fluids for Organic Rankine Cycles," Ind. Eng. Chem. Res., 50:8756-8763, 2011.
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? Hurd, C.B., "Studies on Siloxanes. I. The Specific Volume and Viscosity in Relation to Temperature and Constitution," J. Amer. Chem. Soc., 68:364, 1946.
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? Wilcock, D.F., "Vapor Pressure-Viscosity Relations in Methylpolysiloxanes," J. Amer. Chem. Soc., 68:691, 1946.
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?
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?Estimated uncertainty of correlation for liquid phase at atmospheric pressure is ~3%.
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? Data unavailable for higher pressures, estimated uncertainty is 10% at pressures to 10 MPa.
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? Estimated uncertainty of correlation for vapor phase at atmospheric pressure is 5%.
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?
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?THERMAL CONDUCTIVITY
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? Abbas, R., Ihmels, E.C., Enders, S., Gmehling, J., "Measurement of Transport Properties for Selected Siloxanes and Their Mixtures Used as Working Fluids for Organic Rankine cycles," Ind. Eng. Chem. Res., 50:8756-8763, 2011.
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?
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?Estimated uncertainty of correlation for liquid phase is 5% for T<500 K at
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? pressures to 10 MPa, 10% at higher T,P.
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? Data are unavailable for comparisons in the vapor phase; estimated uncertainty 25%.
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?
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?The Lennard-Jones parameters were estimated with the method of Chung.
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?
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!```````````````````````````````````````````````````````````````````````````````
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187.2 !Lower temperature limit [K]
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575.0 !Upper temperature limit [K]
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10000.0 !Upper pressure limit [kPa]
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3.91 !Maximum density [mol/L]
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FEQ NITROGEN.FLD
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VS1 !Model for reference fluid viscosity
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TC1 !Model for reference fluid thermal conductivity
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NUL !Large molecule identifier
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1 !Lennard-Jones flag (0 or 1) (0 => use estimates)
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0.776 !Lennard-Jones coefficient sigma [nm] for ECS 1992 FPE method
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448.9 !Lennard-Jones coefficient epsilon/kappa [K] for ECS 1992 FPE method
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1 0 0 !Number of terms in f_int term in Eucken correlation, spare1, spare2
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0.00132 0. 0. 0. !Coefficient, power of T, spare1, spare2
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2 0 0 !Number of terms in psi (visc shape factor): poly,spare1,spare2
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1.460430 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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-0.161196 0. 1. 0. !Coefficient, power of Tr, power of Dr, spare
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3 0 0 !Number of terms in chi (t.c. shape factor): poly,spare1,spare2
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3.477460 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
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-1.50335 0. 1. 0. !Coefficient, power of Tr, power of Dr, spare
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0.27515 0. 2. 0. !Coefficient, power of Tr, power of Dr, spare
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TK3 !Pointer to critical enhancement auxiliary function
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#AUX !---Auxiliary function for the thermal conductivity critical enhancement
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TK3 !Simplified thermal conductivity critical enhancement for MDM of Perkins et al. (2013).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Perkins, R.A., Sengers, J.V., Abdulagatov, I.M., and Huber, M.L.,
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? "Simplified Model for the Critical Thermal-Conductivity Enhancement in Molecular Fluids,"
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? Int. J. Thermophys., 34(2):191-212, 2013. doi: 10.1007/s10765-013-1409-z
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?
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!```````````````````````````````````````````````````````````````````````````````
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0. !
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10000. !
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0. !
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0. !
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9 0 0 0 !# terms: terms, spare, spare, spare
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1.0 1.0 1.0 !Reducing parameters for T, rho, tcx [mW/(m-K)]
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0.63 !Nu (universal exponent)
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1.239 !Gamma (universal exponent)
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1.02 !R0 (universal amplitude)
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0.063 !Z (universal exponent--not used for t.c., only viscosity)
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1.0 !C (constant in viscosity eqn = 1/[2 - (alpha + gamma)/(2*nu)], but often set to 1)
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0.295e-9 !Xi0 (amplitude) [m]
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0.064 !Gam0 (amplitude) [-]
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0.956e-9 !Qd_inverse (modified effective cutoff parameter) [m]
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848.04 !Tref (reference temperature) [K]
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********************************************************************************
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@ETA !---Viscosity---
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VS5 !Pure fluid viscosity model for MDM of Chung et al. (1988).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Chung, T-H., Ajlan, M., Lee, L.L. and Starling, K.E.
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? "Generalized Multiparameter Correlation for Nonpolar and Polar Fluid Transport Properties"
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? Ind. Eng. Chem. Res. 1998, 27, 671-679.
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?
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!```````````````````````````````````````````````````````````````````````````````
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193.15 !Lower temperature limit [K]
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673.0 !Upper temperature limit [K] This limit is chosen based on the thermal stability of the fluid with respect to the containing material
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30000.0 !Upper pressure limit [kPa] This limit is chosen arbitrarily
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4.0 !Maximum density [mol/L]
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1 !Number of terms associated with dilute-gas function
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NUL !Pointer to reduced effective collision cross-section model; not used
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0.7704 !Lennard-Jones coefficient sigma [nm] =0.809vc*(1/3)A
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447.94 !Lennard-Jones coefficient epsilon/kappa [K] =Tc/1.2593
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1.0 1.0 !Reducing parameters for T, eta
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0.3284617 0.5 !=0.021357*SQRT(MW) [Chapman-Enskog term]
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0 !Number of terms for initial density dependence
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0.531 0.0 0.0 0. 0 !w, mur, kappa for Chung
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0 !Additional parameters for Chung
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NUL !Pointer to the viscosity critical enhancement auxiliary function (none used)
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@TCX !---Thermal conductivity---
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TC5 !Pure fluid thermal conductivity model for MDM of Chung et al. (1988).
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Chung, T-H., Ajlan, M., Lee, L.L. and Starling, K.E.
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? "Generalized Multiparameter Correlation for Nonpolar and Polar Fluid Transport Properties"
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? Ind. Eng. Chem. Res. 1998, 27, 671-679.
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?
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!```````````````````````````````````````````````````````````````````````````````
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193.15 !Lower temperature limit [K]
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673.0 !Upper temperature limit [K]
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30000.0 !Upper pressure limit [kPa]
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4.0 !Maximum density [mol/L]
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0.7704 !Lennard-Jones coefficient sigma [nm] =0.809vc*(1/3)A
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447.94 !Lennard-Jones coefficient epsilon/kappa [K] =Tc/1.2593
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0.531 0. 0. !w, mur, kappa for Chung
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0 !Additional parameters for Chung
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TK3 !Pointer to critical enhancement auxiliary function
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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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#STN !---Surface tension---
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ST1 !Surface tension model for MDM of Mulero et al. (2014).
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:DOI: 10.1063/1.4878755
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?
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?```````````````````````````````````````````````````````````````````````````````
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?Mulero, A. and Cachadiña, I.,
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? "Recommended Correlations for the Surface Tension of Several Fluids
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? Included in the REFPROP Program,"
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? J. Phys. Chem. Ref. Data, 43, 023104, 2014.
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? doi: 10.1063/1.4878755
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?
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!```````````````````````````````````````````````````````````````````````````````
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0. !
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10000. !
|
|
0. !
|
|
0. !
|
|
1 !Number of terms in surface tension model
|
|
564.09 !Critical temperature used in fit (dummy)
|
|
0.04992 1.465 !Sigma0 and n
|
|
|
|
|
|
#PS !---Vapor pressure---
|
|
PS5 !Vapor pressure equation for MDM of Thol et al. (2017).
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?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. !
|
|
565.3609 1437.5 !Reducing parameters
|
|
5 0 0 0 0 0 !Number of terms in equation
|
|
-8.8192 1.0
|
|
4.0952 1.5
|
|
-4.062 1.9
|
|
-6.208 3.71
|
|
-3.212 14.6
|
|
|
|
|
|
#DL !---Saturated liquid density---
|
|
DL1 !Saturated liquid density equation for MDM of Thol et al. (2017).
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?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. !
|
|
565.3609 1.134 !Reducing parameters
|
|
5 0 0 0 0 0 !Number of terms in equation
|
|
7.016 0.54
|
|
-13.924 0.9
|
|
20.84 1.3
|
|
-16.64 1.73
|
|
5.906 2.2
|
|
|
|
|
|
#DV !---Saturated vapor density---
|
|
DV3 !Saturated vapor density equation for MDM of Thol et al. (2017).
|
|
?
|
|
?```````````````````````````````````````````````````````````````````````````````
|
|
?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. !
|
|
565.3609 1.134 !Reducing parameters
|
|
6 0 0 0 0 0 !Number of terms in equation
|
|
-5.3686 0.515
|
|
-11.85 4.58
|
|
-16.64 2.06
|
|
-52.26 5.25
|
|
-125.6 11.3
|
|
-235.7 21.6
|
|
|
|
|
|
@END
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