|
Component
|
Is a comment and is unused. A long form of the Component name would be a suitable choice. eg Sulphur Dioxide
|
|
Component name
|
Alphanumeric, 1 to 12 upper case characters. Duplicate entries are not allowed. e.g. SO2
|
|
Aerosol class
|
Is a 2 digit integer. This is used to determine which compounds can mix in the liquid phase. Miscible compounds should have the same Aerosol class number. There are reserved values which have special meaning:
|
-1
|
A material which never evaporates.
|
|
0
|
A material which only has a gas phase
|
|
1
|
Used for "special" compounds. These are water and HF.
|
|
- The property data comprise 52 values. Each value has 13 characters comprising 5 significant
digits and a 4 character exponent.
Example: .22120E+03.
- These values are stored 5 per line.
- The following table entries give the record number, a symbolic name for the data item, an explanation of the record purpose and the corresponding formula used to calculate it.
- WARNING the units used are somewhat idiosyncratic in that they are chosen to match the values returned from the Shell database PEPPER. Thus be careful of the following:
- J -> kJ
- mol -> kmol
- C -> K
|
| 1 |
TC |
critical temperature (K) |
| 2 |
PC |
critical pressure (MPa) |
| 3 |
VC |
critical volume (m3/kmol) |
| 4: |
MOLW |
molecular weight (g/mol) |
| 5: |
ATBP |
boiling point at atmospheric pressure (K) |
| 6,7: |
CL,CU: |
lower, upper flammability limits (% volume fraction)
(zero values if not flammable) |
| 8-12: |
A,B,C,D,E: |
specific heat of liquid CPL (J/kmol/K)
|
CPL
|
=
|
A + B*T + C*T 2 + D*T3 + E*T4
|
T is temperature [K]
|
| 13-20: |
CP1,..,CP8: |
specific heat of vapour CPV (J/mol/K),
|
CPV
|
=
|
CP1 + CP2*T + CP3*T2 + CP4*T3 + CP5*T4
+ CP6*T5 + CP7*T -1 + CP8*T -2
|
|
| 21-37: |
TL-273.15,
AL, BL, CL, DL,
TU-273.15,
AU, BU, CU, DU, EU,
AM, BM, CM, DM, EM, FM |
heat of vaporisation HVAP (kJ/mol) [TR=T/TC]
|
HVAP
|
=
|
AL*[(1-TR)BL + CL*(1-TR)6 ] + DL*(1-TR)
|
T<TL
|
AM + BM*TR + CM*TR2 + DM*TR3 + EM*TR4 + FM*TR5
|
TL < TU < TU
|
|
AU*[(1-TR)BU + CU*(1-TR)DU] + EU*(1-TR)
|
T > TU
|
|
|
| 38-40: |
A,B,C: |
liquid density at saturated pressure (kg/m3)
| DLIP
|
=
|
A*[1 + B*(1-TR)1/3 + C*(1-TR)]
|
|
| 41-44: |
B1,B2,B3,B4: |
saturated real vapour pressure (MPa)
|
PWAG
|
=
|
PC* EXP{[B1*Q + B2*Q3/2) + B3*Q3 + B4*Q6]/TR}
|
Q=1-TR, TR = T/TC, Temperatures in K, Pressure in MPa
|
| 45-48: |
A,B,C,D |
thermal vapour conductivity (J/s/m/K)
|
LAMBDA |
=
|
A*TB*(1+C*T -1+D*T -2)
|
|
| 49-52: |
A,B,C,D: |
vapour viscosity (Ns/m2)
|
VISCO
|
=
|
A*TB*(1+C*T -1+D*T -2)
|
|