7.7.6. POLY NASA Input Format

This is an example of the minimum input required to convert a NASA polynomial[10] to Chemkin format. The equations defining polynomials are given in Equation 7–4 through Equation 7–6 . NASA polynomial data can be obtained from the Properties From Coefficients (PFC)[11]^{, p. 124} and then highlighted, copied, and pasted into a text file. Defaults for SPEC, ELEM, PHAS, TMIN, TMAX, TEMP, and H298 are obtained from the polynomial, but may be superseded by keyword usage.

Figure 7.7: POLY NASA Input File

POLY NASA
OH                D0(H-OH): Ruscic,2002. Gurvich,1978 pt1 p110 pt2 p37.
 3 g 4/02 O   1.00H   1.00    0.00    0.00    0.00 0     17.00734      37278.206
    200.000  1000.000 7 -2.0 -1.0  0.0  1.0  2.0  3.0  4.0  0.0         8813.106
-1.998858990E+03 9.300136160E+01 3.050854229E+00 1.529529288E-03-3.157890998E-06
 3.315446180E-09-1.138762683E-12 0.000000000E+00 2.991214235E+03 4.674110790E+00
   1000.000  6000.000 7 -2.0 -1.0  0.0  1.0  2.0  3.0  4.0  0.0         8813.106
 1.017393379E+06-2.509957276E+03 5.116547860E+00 1.305299930E-04-8.284322260E-08
 2.006475941E-11-1.556993656E-15 0.000000000E+00 2.019640206E+04-1.101282337E+01
   6000.000 20000.000 7 -2.0 -1.0  0.0  1.0  2.0  3.0  4.0  0.0         8813.106
 2.847234193E+08-1.859532612E+05 5.008240900E+01-5.142374980E-03 2.875536589E-07
-8.228817960E-12 9.567229020E-17 0.000000000E+00 1.468393908E+06-4.023555580E+02
END

Figure 7.8: Format details for POLY NASA Input Files

line 1:       OH is species name
line 2:       3 is the number of temperature ranges
              5 sets of elemental composition, that is, 'O 1.00' and 'H 1.00'
              0 in the next field indicates a gas
              17.00734 is the molecular weight
              37278.206 is H298 heat of formation, J/mol
line 3:       200-1000 is the first temperature range,
              7 is the number of Cp/R polynomial coefficients,
              -2,-1,0,1,2,3,4,0 are the T exponents for the coefficients,
              8813.106 is H(298)-H(0), J/mol
line 4:       a1 through a5 for temperatures 200-1000K
line 5:       a6 through a7 for temperatures 200-1000K, a8 (not used), 
              integration constants b1, b2
lines 6-end:  same as 3-5, for more temperature ranges

The resulting non-dimensional thermodynamic properties are

(7–4)

(7–5)

(7–6)

A table of NPTS temperatures from TMIN to TMAX will be used to evaluate the properties; keywords NPTS or DELT may be used to modify this process.