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一些优化：CAN和PLC地址的优化

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Sulfur dioxide !Short name
7446-09-5 !CAS number
Sulfur dioxide !Full name
SO2 !Chemical formula {O2S}
R-764 !Synonym
64.0638 !Molar mass [g/mol]
197.7 !Triple point temperature [K]
263.137 !Normal boiling point [K]
430.64 !Critical temperature [K]
7886.6 !Critical pressure [kPa]
8.078 !Critical density [mol/L]
0.256 !Acentric factor
1.6 !Dipole moment [Debye]; Reid, Prausnitz, & Poling, McGraw-Hill (1987)
NBP !Default reference state
10.0 !Version number
1079 !UN Number :UN:
other !Family :Family:
???? !Heating value (upper) [kJ/mol] :Heat:
B1 !Safety Group (ASHRAE Standard 34, 2010) :Safety:
1S/O2S/c1-3-2 !Standard InChI String :InChi:
RAHZWNYVWXNFOC-UHFFFAOYSA-N !Standard InChI Key :InChiKey:
e9847540 (ammonia) !Alternative fluid for mixing rules :AltID:
7fad4b80 !Hash number from InChI Key :Hash:
!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
! 11-13-98 EWL, Original version.
! 01-31-02 EWL, Fit new equation of state based on data of Ihmels.
! 04-30-02 EWL, Update fit.
! 11-14-02 EWL, Update fit with new PVT data of Ihmels.
! 08-17-10 IDC, Add ancillary equations.
! 12-06-12 EWL, Add surface tension coefficients of Mulero et al. (2012).
! 03-11-13 MLH, Add ECS transport, estimation not std ref quality.
! 02-29-16 EWL, Add equation of state of Gao et al. (2016).
! 02-28-17 MLH, Revise transport.
________________________________________________________________________________
#EOS !---Equation of state---
FEQ !Helmholtz equation of state for sulfur dioxide of Gao et al. (2016).
:TRUECRITICALPOINT: 430.64 8.078 !True EOS critical point [K, mol/L] (where dP/dD=0 and d^2P/dD^2=0 at constant T)
:DOI: 10.1021/acs.jced.6b00195
?
?```````````````````````````````````````````````````````````````````````````````
?Gao, K., Wu, J., Zhang, P., and Lemmon, E.W.,
? "A Helmholtz Energy Equation of State for Sulfur Dioxide,"
? J. Chem. Eng. Data, 61:2859-2872, 2016. doi: 10.1021/acs.jced.6b00195
?
?The equation of state is valid from the triple point temperature of 197.7 K to
? 523 K, with pressures up to 35 MPa and densities up to 25.3 mol/l. The
? uncertainties in density of the equation of state are 0.1 % in the liquid phase,
? 0.25 % in the vapor phase, and 1 % in the critical region. The uncertainty in
? vapor pressure is 0.2 % and the uncertainty in saturated liquid density is 0.2 %
? below 410 K. The uncertainty in isobaric heat capacity is 2 % between 200 K and
? 290 K. In the critical region, the uncertainties are higher for all properties
? except for vapor pressure.
?
!```````````````````````````````````````````````````````````````````````````````
197.7 !Lower temperature limit [K]
525.0 !Upper temperature limit [K]
35000.0 !Upper pressure limit [kPa]
25.42 !Maximum density [mol/L]
CPP !Pointer to Cp0 model
64.0638 !Molar mass [g/mol]
197.7 !Triple point temperature [K]
1.6661 !Pressure at triple point [kPa]
25.41 !Density at triple point [mol/L]
263.137 !Normal boiling point temperature [K]
0.256 !Acentric factor
430.64 7886.6 8.078 !Tc [K], pc [kPa], rhoc [mol/L]
430.64 8.078 !Reducing parameters [K, mol/L]
8.3144598 !Gas constant [J/mol-K]
10 4 6 12 0 0 0 0 0 0 0 0 !# terms and # coefs/term for normal terms, Gaussian terms, and Gao terms
0.01744413 1.0 4. 0. !a(i),t(i),d(i),l(i)
1.814878 0.45 1. 0.
-2.246338 0.9994 1. 0.
-0.4602906 1. 2. 0.
0.1097049 0.45 3. 0.
-0.9485769 2.907 1. 2.
-0.8751541 2.992 3. 2.
0.4228777 0.87 2. 1.
-0.4174962 3.302 2. 2.
-0.002903451 1.002 7. 1.
1.64041 1.15 1. 2. 2. -1.061 -0.967 1.276 0.832 0. 0. 0.
-0.4103535 0.997 1. 2. 2. -0.945 -2.538 0.738 0.69 0. 0. 0.
-0.08316597 1.36 3. 2. 2. -1.741 -2.758 0.71 0.35 0. 0. 0.
-0.2728126 2.086 2. 2. 2. -1.139 -1.062 0.997 0.961 0. 0. 0.
-0.1075782 0.855 2. 2. 2. -1.644 -1.039 1.35 0.981 0. 0. 0.
-0.4348434 0.785 1. 2. 2. -0.647 -0.41 0.919 0.333 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 sulfur dioxide of Gao et al. (2016).
?
?```````````````````````````````````````````````````````````````````````````````
?Gao, K., Wu, J., Zhang, P., and Lemmon, E.W., 2016.
?
!```````````````````````````````````````````````````````````````````````````````
0. !
10000. !
0. !
0. !
1.0 8.3144598 !Reducing parameters for T, Cp0
2 2 0 0 0 0 0 !Nterms: polynomial, exponential, cosh, sinh
4.0 0.0
0.00007397 1.0
1.0875 783.0
1.916 1864.0
#AUX !---Auxiliary function for PX0
PX0 !Helmholtz energy ideal-gas function for sulfur dioxide of Gao et al. (2016).
?
?```````````````````````````````````````````````````````````````````````````````
?Gao, K., Wu, J., Zhang, P., and Lemmon, E.W., 2016.
?
!```````````````````````````````````````````````````````````````````````````````
1 3 2 0 0 0 0 0 !Nterms: ai*log(tau**ti); ai*tau**ti; ai*log(1-exp(bi*tau))
3.0 1.0 !ai, ti for [ai*log(tau**ti)] terms
-4.541423325625578 0.0 !aj, ti for [ai*tau**ti] terms
4.4732288061807504 1.0 !aj, ti for [ai*tau**ti] terms
0.00007397 -1.0
1.0875 783.0 !aj, ti for [ai*log(1-exp(-ti/T)] terms
1.916 1864.0
#AUX !---Auxiliary function for PH0
PH0 !Ideal gas Helmholtz form for sulfur dioxide of Gao et al. (2016).
?
?```````````````````````````````````````````````````````````````````````````````
?Gao, K., Wu, J., Zhang, P., and Lemmon, E.W., 2016.
?
!```````````````````````````````````````````````````````````````````````````````
0. !
10000. !
0. !
0. !
1 3 2 0 0 0 0 0 !Nterms: ai*log(tau**ti); ai*tau**ti; ai*log(1-exp(bi*tau)); cosh; sinh
3.0 1.0 !ai, ti for [ai*log(tau**ti)] terms
-4.5414235721 0.0 !aj, ti for [ai*tau**ti] terms
4.4732289572 1.0
-0.0159272204 -1.0
1.0875 -1.8182240386 !aj, ti for [ai*log(1-exp(ti*tau)] terms
1.916 -4.3284413896
--------------------------------------------------------------------------------
@EOS !---Equation of state---
FE1 !Helmholtz equation of state for sulfur dioxide of Lemmon and Span (2006).
?
?```````````````````````````````````````````````````````````````````````````````
?Lemmon, E.W. and Span, R.,
? "Short Fundamental Equations of State for 20 Industrial Fluids,"
? J. Chem. Eng. Data, 51(3):785-850, 2006. doi: 10.1021/je050186n
?
?see also:
? Ihmels, E.C., Lemmon, E.W., Gmehling, J.,
? "An Equation of State and Compressed Liquid and Supercritical Densities for
? Sulfur Dioxide,"
? Fluid Phase Equilib., 207:111-130, 2003. doi: 10.1016/S0378-3812(03)00004-9
?
?The uncertainty in density of the equation of state ranges from 0.1% at low
? temperatures in the liquid and vapor to 0.5% at the highest temperatures.
? The uncertainty in heat capacities is 2%, and the uncertainty in vapor
? pressure is 0.4% at temperatures above 270 K. The uncertainty in vapor
? pressure increases at lower temperatures due to the lack of reliable
? experimental data. In the critical region, the uncertainties are higher
? for all properties except vapor pressure.
?
!```````````````````````````````````````````````````````````````````````````````
197.7 !Lower temperature limit [K]
525.0 !Upper temperature limit [K]
35000.0 !Upper pressure limit [kPa]
25.30 !Maximum density [mol/L]
CP1 !Pointer to Cp0 model
64.0638 !Molar mass [g/mol]
197.7 !Triple point temperature [K]
1.66 !Pressure at triple point [kPa]
25.29 !Density at triple point [mol/L]
263.13 !Normal boiling point temperature [K]
0.2557 !Acentric factor
430.64 7884.0 8.195 !Tc [K], pc [kPa], rhoc [mol/L]
430.64 8.195 !Reducing parameters [K, mol/L]
8.314472 !Gas constant [J/mol-K]
12 4 0 0 0 0 0 0 0 0 0 0 !# terms and # coefs/term for normal terms, Gaussian terms, and Gao terms
0.93061 0.25 1. 0. !a(i),t(i),d(i),l(i)
-1.9528 1.25 1. 0.
-0.17467 1.5 1. 0.
0.061524 0.25 3. 0.
0.00017711 0.875 7. 0.
0.21615 2.375 1. 1.
0.51353 2.0 2. 1.
0.010419 2.125 5. 1.
-0.25286 3.5 1. 2.
-0.054720 6.5 1. 2.
-0.059856 4.75 4. 2.
-0.016523 12.5 2. 3.
@AUX !---Auxiliary function for Cp0
CP1 !Ideal gas heat capacity function for sulfur dioxide.
?
?```````````````````````````````````````````````````````````````````````````````
?Lemmon, E.W. and Span, R.
?
!```````````````````````````````````````````````````````````````````````````````
0. !
10000. !
0. !
0. !
1.0 8.314472 !Reducing parameters for T, Cp0
2 2 0 0 0 0 0 !Nterms: polynomial, exponential, cosh, sinh
4.0 0.0
0.000072453 1.0
1.062 775.0
1.9401 1851.0
@AUX !---Auxiliary function for PH0
PH1 !Ideal gas Helmholtz form for sulfur dioxide.
?
?```````````````````````````````````````````````````````````````````````````````
?Lemmon, E.W. and Span, R.
?
!```````````````````````````````````````````````````````````````````````````````
0. !
10000. !
0. !
0. !
1 3 2 0 0 0 0 0 !Nterms: ai*log(tau**ti); ai*tau**ti; ai*log(1-exp(bi*tau)); cosh; sinh
3.0 1.0 !ai, ti for [ai*log(tau**ti)] terms
-4.5328346436 0.0 !aj, ti for [ai*tau**ti] terms
4.4777967379 1.0
-0.01560058 -1.0
1.062 -1.799647037 !aj, ti for [ai*log(1-exp(ti*tau)] terms
1.9401 -4.2982537618
@EOS !---Equation of state---
FE2 !Helmholtz equation of state for sulfur dioxide of Polt (1987).
?
?```````````````````````````````````````````````````````````````````````````````
?Polt, A.,
? Zur Beschreibung der thermodynamischen Eigenschaften reiner Fluide
? mit "Erweiterten BWR-Gleichungen",
? Ph.D. Dissertation, Universitaet Kaiserslautern, Germany, 1987.
?
!```````````````````````````````````````````````````````````````````````````````
273.0 !Lower temperature limit [K]
523.0 !Upper temperature limit [K]
32000.0 !Upper pressure limit [kPa]
22.91 !Maximum density [mol/L]
CP2 !Pointer to Cp0 model
64.066 !Molar mass [g/mol]
197.7 !Triple point temperature [K]
11.82 !Pressure at triple point [kPa]
23.0 !Density at triple point [mol/L] (unknown)
256.61 !Normal boiling point temperature [K]
0.23 !Acentric factor
430.65 7880.0 8.1946742 !Tc [K], pc [kPa], rhoc [mol/L]
430.65 8.1946742 !Reducing parameters [K, mol/L]
8.3143 !Gas constant [J/mol-K]
22 4 0 0 0 0 0 0 0 0 0 0 !# terms and # coefs/term for normal terms, Gaussian terms, and Gao terms
0.789407019882 3.0 0. 0. !a(i),t(i),d(i),l(i)
-1.70449580056 4.0 0. 0.
1.15984637964 5.0 0. 0.
-0.576307837294 0.0 1. 0.
2.49237283833 1.0 1. 0.
-5.18115678632 2.0 1. 0.
3.20766081899 3.0 1. 0.
-1.23636065893 4.0 1. 0.
0.0144419600938 0.0 2. 0.
-0.153807055040 1.0 2. 0.
0.386324300525 2.0 2. 0.
0.292550313202 0.0 3. 0.
-0.372445361392 1.0 3. 0.
-0.063692433391 0.0 4. 0.
0.0986166451596 1.0 4. 0.
-0.00216993783055 1.0 5. 0.
-0.789407019882 3.0 0. 2.
1.70449580056 4.0 0. 2.
-1.15984637964 5.0 0. 2.
-0.480876182378 3.0 2. 2.
1.64910076886 4.0 2. 2.
-1.33861069604 5.0 2. 2.
@AUX !---Auxiliary function for Cp0
CP2 !Ideal gas heat capacity function for sulfur dioxide.
?
?```````````````````````````````````````````````````````````````````````````````
?Polt, A.,
?
!```````````````````````````````````````````````````````````````````````````````
0. !
10000. !
0. !
0. !
1.0 64.066 !Reducing parameters for T, Cp0
5 0 0 0 0 0 0 !Nterms: polynomial, exponential, cosh, sinh
0.4021066 0.0
0.0008734857 1.0
-0.4596882e-6 2.0
-0.133284e-11 3.0
0.23785e-13 4.0
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
#TRN !---ECS Transport---
ECS !Extended Corresponding States model (Propane reference); fitted to very limited data for sulfur dioxide.
:DOI: 10.6028/NIST.IR.8209
?
?```````````````````````````````````````````````````````````````````````````````
?Huber, M.L., "Models for the Viscosity, Thermal Conductivity, and Surface Tension
? of Selected Pure Fluids as Implemented in REFPROP v10.0," NISTIR 8209, 2018.
? doi: 10.6028/NIST.IR.8209
?
?THERMAL CONDUCTIVITY
? The parameters for thermal conductivity were based in part on the data of:
? Kardos, A., "The Heat Conductivities of Various Liquids," Z. ges. Kalte-Ind., 41, 29-35, 1934.
? Baker, C.B. and de Haas, N., "Gas Thermal Conductivity Studies at High Temperature. III. Results for SO2," Phys. Fluids, 7:1400-1402, 1964. doi: 10.1063/1.1711394
?
?The estimated uncertainty of thermal conductivity in the liquid phase along the saturation boundary is 5%, rising to 10% at 35 MPa.
? The estimated uncertainty of thermal conductivity in the gas phase is 5%.
?
?VISCOSITY
? The ECS parameters for viscosity were based in part on the data of:
? Hartl, R., Neueder, R., and Gores, H.J., "Temperature Dependence of Association Constants of LiAlCl4 in Liquid Sulfur Dioxide," Acta Chim. Slov., 56:109-114, 2009.
? Awbery, J.H. and Griffiths, E., "The Viscosities of Some Liquid Refrigerants," Proc. Phys. Soc., London, 48:372-80, 1936.
? Stewart, W.W. and Maass, "The Coefficient of Viscosity of Sulphur Dioxide over a Low Temperature Range," Can. J. of Research, 6(5):453-457, 1932. doi: 10.1139/cjr32-035
?
?The estimated uncertainty of viscosity in the liquid phase along the saturation boundary is 5%, rising to 10% at 35 MPa.
?The estimated uncertainty of viscosity in the gas phase is 5%.
?
!```````````````````````````````````````````````````````````````````````````````
197.7 !Lower temperature limit [K]
525.0 !Upper temperature limit [K]
35000.0 !Upper pressure limit [kPa]
25.42 !Maximum density [mol/L]
FEQ PROPANE.FLD
VS1 !Model for reference fluid viscosity
TC1 !Model for reference fluid thermal conductivity
NUL !Large molecule identifier
1 !Lennard-Jones flag (0 or 1) (0 => use estimates) !from scaling R134a
0.4026 !Lennard-Jones coefficient sigma [nm] for ECS method
363.0 !Lennard-Jones coefficient epsilon/kappa [K] for ECS method
2 0 0 !Number of terms in f_int term in Eucken correlation, spare1, spare2
6.60505e-4 0. 0. 0. !Coefficient, power of T, spare1, spare2
7.47059e-7 1. 0. 0. !Coefficient, power of T, spare1, spare2
2 0 0 !Number of terms in psi (visc shape factor): poly,spare1,spare2
0.917778 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
0.0248405 0. 1. 0. !Coefficient, power of Tr, power of Dr, spare
2 0 0 !Number of terms in chi (t.c. shape factor): poly,spare1,spare2
1.38755 0. 0. 0. !Coefficient, power of Tr, power of Dr, spare
-0.128721 0. 1. 0. !Coefficient, power of Tr, power of Dr, spare
TK3 !Pointer to critical enhancement auxiliary function
#AUX !---Auxiliary function for the thermal conductivity critical enhancement
TK3 !Simplified thermal conductivity critical enhancement for sulfur dioxide of Perkins et al. (2013).
?
?```````````````````````````````````````````````````````````````````````````````
?Perkins, R.A., Sengers, J.V., Abdulagatov, I.M., and Huber, M.L.,
? "Simplified Model for the Critical Thermal-Conductivity Enhancement in Molecular Fluids,"
? Int. J. Thermophys., 34(2):191-212, 2013. doi: 10.1007/s10765-013-1409-z
?
!```````````````````````````````````````````````````````````````````````````````
0. !
10000. !
0. !
0. !
9 0 0 0 !# terms: CO2-terms, spare, spare, spare
1.0 1.0 1.0 !Reducing parameters for T, rho, tcx [mW/(m-K)]
0.63 !Nu (universal exponent)
1.239 !Gamma (universal exponent)
1.02 !R0 (universal amplitude)
0.063 !Z (universal exponent--not used for t.c., only viscosity)
1.0 !C (constant in viscosity eqn = 1/[2 - (alpha + gamma)/(2*nu)], but often set to 1)
0.167e-9 !Xi0 (amplitude) [m]
0.059 !Gam0 (amplitude) [-]
0.485e-9 !Qd_inverse (modified effective cutoff parameter) [m]
645.96 !Tref (reference temperature)=1.5*Tc [K]
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
#DE !---Dielectric constant---
DE5 !Dielectric constant model for SO2 of Harvey and Mountain (2017).
:DOI: 10.1007/s10765-017-2279-6
?
?```````````````````````````````````````````````````````````````````````````````
?Harvey, A.H. and Mountain, R.D.,
? "Correlations for the Dielectric Constants of H2S, SO2, and SF6,"
? Int. J. Thermophys., 38:147, 2017.
?
!```````````````````````````````````````````````````````````````````````````````
197.7 !Lower temperature limit [K]
525.0 !Upper temperature limit [K]
0. !
0. !
450.0 25.0 1.0 !Reducing parameters for T and D
4 1 1 1 0 0 !Number of terms in dielectric constant model
4.09e-24 0.0 0.0 0. ! alpha (cm^3)
1.63308 0.0 0.0 0. ! mu (debye)
0.335 0.0 0.0 0. ! cu
2.516 0.0 0.0 0. ! cg
1. 0.0 1.018 0.75 ! f
1. 0.0 0.8972 0.98 ! g1
1. 0.0 0.5264 1.2 ! g2
#STN !---Surface tension---
ST1 !Surface tension model for sulfur dioxide of Mulero et al. (2012).
:DOI: 10.1063/1.4768782
?
?```````````````````````````````````````````````````````````````````````````````
?Mulero, A., Cachadiña, I., and Parra, M.I.,
? "Recommended Correlations for the Surface Tension of Common Fluids,"
? J. Phys. Chem. Ref. Data, 41(4), 043105, 2012. doi: 10.1063/1.4768782
?
!```````````````````````````````````````````````````````````````````````````````
0. !
10000. !
0. !
0. !
3 !Number of terms in surface tension model
430.64 !Critical temperature used in fit (dummy)
0.0803 0.928 !Sigma0 and n
0.0139 1.57
-0.0114 0.364
#PS !---Vapor pressure---
PS5 !Vapor pressure equation for sulfur dioxide of Gao et al. (2016).
?
?```````````````````````````````````````````````````````````````````````````````
?Gao, K., Wu, J., Zhang, P., and Lemmon, E.W., 2016.
?
?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. !
430.64 7886.6 !Reducing parameters
5 0 0 0 0 0 !Number of terms in equation
-7.303 1.0
1.9794 1.5
-2.078 2.2
-3.5446 4.7
0.51776 6.0
#DL !---Saturated liquid density---
DL1 !Saturated liquid density equation for sulfur dioxide of Gao et al. (2016).
?
?```````````````````````````````````````````````````````````````````````````````
?Gao, K., Wu, J., Zhang, P., and Lemmon, E.W., 2016.
?
?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. !
430.64 8.078 !Reducing parameters
5 0 0 0 0 0 !Number of terms in equation
7.2296 0.54
-16.928 0.88
29.832 1.23
-27.901 1.6
11.085 2.0
#DV !---Saturated vapor density---
DV3 !Saturated vapor density equation for sulfur dioxide of Gao et al. (2016).
?
?```````````````````````````````````````````````````````````````````````````````
?Gao, K., Wu, J., Zhang, P., and Lemmon, E.W., 2016.
?
?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. !
430.64 8.078 !Reducing parameters
6 0 0 0 0 0 !Number of terms in equation
-7.487 0.545
10.118 0.85
-13.608 1.2
-25.408 3.7
-42.04 7.5
-38.668 10.0
@END
c 1 2 3 4 5 6 7 8
c2345678901234567890123456789012345678901234567890123456789012345678901234567890
0.4112 !Lennard-Jones coefficient sigma [nm] for ECS method
335.4 !Lennard-Jones coefficient epsilon/kappa [K] for ECS method