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thermNASA reference manual - thermRead
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thermNASA reference manual - thermRead

Synopsis

thermRead control_inp.ext

Description

  The program thermRead provides more flexible way to investigate thermodynamic functions compared to thermList, that is, it can calculate thermodynamic functions for versatile list of temperatures and the output can be easily post-processed by spread sheet applications.

Input

  The program expects control information in the file control_inp.ext specified on the command line.   The full file name (including extension) must be typed.   The following keywords can be placed in the control input to specify the list of temperatures and thermodata file name and formats.
Comments
  Any text from # or ! to the end of line in the control input is ignored as comments. 
# thermRead input file for speices, A, B, ...
! -- this is also a comment --
List of Temperatures
  The control input file may contain any combination of the following three types of temperature specifications;
tempRange T_start T_end T_step
tempRecipRange numer start end step
tempList T_1 T_2 T_3 ...
The key 'tempRange' sets an equally spaced temperatures list from T_start to T_end, with step T_step.   The next type with a key 'tempRecipRange' sets a list of temperature equally spaced in the reciprocal of temperature, that is, they are equally spaced in the Arrhenius plot.   Like the convention used for the abscissa of the Arrhenius plots, the reciprocal temperature may be specified in the form of: 1000/T, 10000/T, or etc. by setting the numer (numerator) to 1000, 10000, or etc.   For example,
tempRecipRange 10000 5 40 1
sets a list of temperatures corresponding to 10000/T = 5, 6, 7, ..., 40.   The last type starting with 'tempList' sets a list of temperatures simply as they listed after the key.
DEFAULT: Default is equivalent to the following input.
tempRange 300. 1500. 100.
Thermodata File Name and Format
  The control input file should contain 
thermodata filename.ext [new/old]
The file name for the thermodynamic data should be full file name including the extension, which is typically .dat (for 7-coefficients) or .inp (for 9-coefficients).   The optional second argument new of old specifies whether the thermodata format is old conventional or new.   The default format is old, that is the old conventional 7-coefficient data (used by Chemkin) and program accept this 7-coefficient input even without second argument, while it is necessary to specify new to read 9-coefficients data.
Sample Control Input
  The sample control input file ctr_read2.inp contains only one line.
thermodata dataCEA2.inp new
For this case, the default temperature list described above ('tempRang 300. 1500. 100.') is used for calculation.
  More sophisticated sample control input file ctr_read.inp contains temperature specifications as:
# sample control input for thermRead

tempList 298.15
tempRecipRange 10000 11 33 1
tempRange 1000 2300 100
tempRange 2400 5000 200

! thermodata dataCEA2.inp new
thermodata dataCK.dat old
The comment parts beginning with '#' and '!' as well as blank lines are ignored while pursing input.   For the last line specifying the thermodata file name, the last argument, 'old' can be omitted since the old format is the default.

Output

  The results are written to a csv-format file, control_inp.csv.   An output from ctr_read2.inp, ctr_read2.csv is shown below.
H/RT, S/R, and G/RT are dimensionless thermodynamic functions under standard pressure (1 bar).   If you are no familiar with NASA format themodata, it should be noted that the enthalpy and Gibbs energy in NASA format thermodata are not equal to those of standard definition except at temperature of 298.15 K.   The last two line are enthalpy, entropy, constant-pressure heat capacity, and Gibbs energy at 298.15 K in the units of kJ mol−1, J K−1 mol−1, J K−1 mol−1, and kJ mol−1, respectively, which are calculated irrespective of the temperature list input.