Thermodynamic Extrapolation - Linux
To use this program, the user must have Perl and Python interpreters installed
Unpack one of the following compressed files
Please read the README file (included in the compressed file) for more details on setting this program up for your system. Below is a description of some of the files included.
To see a demonstration of the capabilities please visit the demo page
Nasa_Main_set.pl
Input:
- CHEMKIN thermo data file (i.e. thermo.dat)
- Species Set File (List of species that are desired)
- Tmax (maximum desired Temperature - format xxxx.000)
Notes
- Writes output to "CHEMKIN_filename_highT.therm"
- If one of the species does not exist, this program reports that information for that species was not found and exits.
Nasa_Main_one.pl
Input:
- Species name (as it appears in the thermo file)
- CHEMKIN thermo data file (i.e. thermo.dat)
- Tmax (maximum desired Temperature - format xxxx.000)
Optional Input:
- Geometry (geometry of species molecule: monatomic, linear, nonlinear)
Notes
- This program looks for the first instance of the species symbol given. If there are multiple entries with the same species symbol, this program will not inform the user.
- If the maximum temperature is greater than or equal to the Tmax requested then this program will exit with a message that "Current Data is for High Temperature"
- Use the geometry to find the cp_infinity. If the geometry is not specified, use the number of atoms per molecule to determine the geometry
- atoms = 1 -> monatomic
- atoms = 2 -> linear
- atoms > 2 -> nonlinear
It is important to specify the geometry for species like CO2 because it is linear although atoms = 3.
- Write "coef.txt" with format:
- cp_infinity
- T Low
- T High
- T Mid
- T Max
- Coefficients High 1-7
- Coefficients Low 1-7
- First Line for Final Output
- Species Symbol
- Required Equation for "nasa"
nasapoln.f
Input: NONE
Notes
- "nasapoln.f" is written in Fortran 77 and must be compiled with a Fortran 77 compiler.
- "thermo.fit" is divided into two intervals
- 298.0 - T Mid; Increment = 50 K
- T Mid - T Max; Increment = 100 K
- "nasapoln.f" hardcodes the number of lines of "thermo.fit" on lines 43 and 59. The value of M on line 43 is: M = (1000.0-200.0)/50.0. The value of M on line 59 is: M = (Tmax-1000.0)/100.0. These values must be correct for a given T Max which requires the user to recompile "nasapoln.f" to the executable "nasa" each time T Max changes. Currently, nasapoln.f is hardcoded for T Max = 7000.000
- Additionally, the memory allocations at the beginning of "nasapoln.f" may need to be edited if the value of M exceeds 80 at any time.