The following thermodynamic and transport curve fit coefficient data is input as a separate file whose name is specified after the user option NO. OF CHEMICAL SPECIES.

The Chemical Species Data Base file contains various thermodynamic constants used in the VULCAN code. This file is designed to minimize user input and maintain a high degree of generality. The first part of the file is a database of thermodynamic coefficients. The second part consists of the coefficients for the viscous diffusion transport models. The user specifies the species to be used in the input file. The code then searches the database for a matching species name and transfers the information from the database to the working arrays in the code.

ESSENTIAL NOTE!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

The units for temperature for these curve fits must be in K.
The units for viscosity must be in kg/(m-sec).
The units for conductivity must be in (kg-m)/(sec^3-K)

ESSENTIAL NOTE!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!

The file is constructed as follows:

The first lines consist of:
DB_NCS, DB_VERSNO
NCPIN, NGBC, NVLC, NCLC, RUNIV2
TMIN, TMAX

where:

DB_NCS: No. of species in database file
DB_VERSNO: VULCAN version no. the database file is compatible with (A value of 2.1 or higher is required for the current VULCAN release)
NCPIN: number of intervals in the thermo curve fit
NGBC: number of coefficients in the thermo curve fit
NVLC: number of coefficients in the molecular viscosity curve fit
NCLC: number of coefficients in the molecular conductivity curve fit
RUNIV2: universal gas constant units of [kg-atm)/(kmol-K)]
TMIN: minimum temperature to which curve fit is valid [K]
TMAX: maximum temperature to which curve fit is valid [K]

Note that there will be one pair TMIN/TMAX for each interval, and that the intervals must be sequential and in ascending order.

Example:

9
1, 7, 3, 3, 82.057215
300.0E0, 5000.0E0

For each species, a series of lines is required as follows:

DBSYMB
DBMWT
DBH0

where:

DBSYMB: chemical symbol for species
DBMWT : molecular weight [kg/kmol]
DH0   : H0(298.15)-H0(0) [J/mol]

The next lines are:

DBA(1,1),DBA(2,1),DBA(3,1),DBA(4,1),
DBA(5,1),DBA(6,1), ...... ,DBA(NGBC,1)

DBMVL(1),DBMVL(2),DBMVL(3)/

DBMCL(1),DBMCL(2),DBMCL(3)/

where:

DBA(a,b): Thermodynamic curve fit coefficients:
    a   : coefficient number in curve fit database
      b : interval number in curve fit database

Either the old 7-coefficient McBride or newer 9-coefficient McBride polynomial fits for the thermodynamic properties can be used.

The 7-coefficient McBride polynomial fit has the form:

DBA(1,b): a1\
DBA(2,b): a2 \
DBA(3,b): a3  : Coefficients for Cp(T),
DBA(4,b): a4 /  specific heat at constant pressure
DBA(5,b): a5/

DBA(6,b): b1 : Coefficient for h(t), static enthalpy
DBA(7,b): b2 : Coefficient for g/RT, Gibb's free energy

Cp/R = a1 + a2*T + a3*T^2 + a4*T^3 + a5*T^4
h/RT = a1 + a2*T/2 + a3*T^2/3 + a4*T^3/4 + a5*T^4/5 + b1
g/RT = a1*(1-lnT) - a2*T/2 - a3*T^2/6 - a4*T^3/12 - a5*T^4/20 + b1/T - b2

The 9-coefficient McBride polynomial fit has the form:

DBA(1,b): a1
DBA(2,b): a2\
DBA(3,b): a3 \
DBA(4,b): a4  : Coefficients for Cp(T),
DBA(5,b): a5 /  specific heat at constant pressure
DBA(6,b): a6/
DBA(7,b): a7

DBA(8,b): b1 : Coefficient for h(t), static enthalpy
DBA(9,b): b2 : Coefficient for g/RT, Gibb's free energy

Cp/R = a1/T^2 + a2/T + a3 + a4*T + a5*T^2 + a6*T^3 + a7*T^4
h/RT = -a1/T^2 + a2*lnT/T + a3 + a4*T/2 + a5*T^2/3 + a6*T^3/4 + a7*T^4/5 + b1
g/RT = -0.5*a1/T^2 + a2*(1+lnT)/T + a3*(1-lnT) - a4*T/2 - a5*T^2/6 - a6*T^3/12 - a7*T^4/20 + b1/T - b2

DBMVL(1): mu0: base viscosity [kg/(m-sec)]
DBMVL(2): T0 : base temperature [K]
DBMVL(3): S0: temperature shift [K]

mu = mu0*(T/T0)^(1.5)*(T0 + S0)/(T + S0) Sutherlands law

DBMCL   : Molecular conductivity curve fit data
DBMCL(a): molecular conductivity coefficients
      a : coefficient number in curve fit database

DBMCL(1): k0: base conductivity [(kg-m)/(sec^3-K)]
DBMCL(2): T0: base temperature [K]
DBMCL(3): S0: temperature shift [K]

k = k0*(T/T0)^(1.5)*(T0 + S0)/(T + S0) Sutherlands law

SAMPLE CHEMICAL SPECIES THERMODYNAMIC DATA BASE

Sample species entry:

Sample chemical species database file:

       3,          2.1
       1, 7, 3, 3,  82.057215
       300.0E0,   5000.0E0
C
C Species # 1 : atomic hydrogen
C
      'H'
      1.00794
      6197.428
C
      2.5,              0.0,              0.0,
      0.0,              0.0,              25470.111,
     -0.46012
C
      0.07006E-04, 273.111, 117.6667
C
      0.217028370, 273.111, 117.8167
C
C Species # 2 : hydrogen dioxide (hydroperoxyl)
C
      'HO2'
      33.00674
      10002.162
C
      0.32263E+01,      0.38264E-02,     -0.16480E-05,
      0.32550E-09,     -0.23968E-13,      1397.6391,
      7.91190
C
      0.08937E-04, 273.111, 322.8389
C
      0.015256073, 273.111, 117.8167
C
C Species # 3 : dihydrogen oxide (water)
C
      'H2O'
      18.01528
      9904.092
C
      0.34990E+01,      0.14878E-02,      0.87544E-07,
     -0.11499E-09,      0.13495E-13,     -30192.986,
      2.31410
C
      0.17030E-04, 416.667, 861.1111
C
      0.017944245, 273.111, 1277.778