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#1 |
Member
Chiah Zi Jing
Join Date: Oct 2023
Location: Xiamen University Malaysia (XMUM) Sepang, Malaysia
Posts: 38
Rep Power: 2 ![]() |
Hi all,
Currently I am using FITDAT to generate therm.dat, thermodynamics data file for chemkin. The input file in the end is the one I used in FITDAT. However I keep getting this error: SUMMARY: ERROR(s) on species input ERROR condition returned from FITDAT May I know how to resolve this issue? Besides that, DATA ! start of table, 4 columns to follow, ! T(K), Cp(cal/mole-K), S(cal/mole K), H(Kcal/mole) 0300.00 007.165 043.926 000.013 0400.00 007.087 045.974 000.725 0500.00 007.056 047.552 001.432 : : : : : : : : 4900.00 009.232 065.778 038.571 5000.00 009.249 065.965 039.495 END ! END required to start processing data I noticed this is data that required by the input file however is there any database I can find these data? ! Sample input for fitting data with equality constraints ! * means the keyword and data is optional, else the keyword is required ! exclamation (!) may be used for comments ! !DIAG 1 ! * print relative error diagnostics (default=NO) DIAG 2 ! * print relative errors, plus table of Cp,H,S data vs. fit values !DATE 032800 ! * fill date field in output SPEC OH ! species name ELEM O 1 ! elemental composition ELEM H 1 TEMP 1000 ! * equality constraint (default=none) TMIN 301 ! * start temperature for fit (default=300) ! if TMIN > first data point, truncate input data !TMAX 6000 ! * end temperature for fit (default=last data point given), ! if TMAX < last data point, truncate input data ! if TMAX > last data point, extrapolate TMAX data H298 9.32 ! formation enthalpy @298K, Kcal/mole ! S298 43.88 ! * formation entropy @298K, cal/mole LINR N ! * linearity of molecule (Y/N) DATA ! start of table, 4 columns to follow, ! T(K), Cp(cal/mole-K), S(cal/mole K), H(Kcal/mole) 0300.00 007.165 043.926 000.013 0400.00 007.087 045.974 000.725 0500.00 007.056 047.552 001.432 : : : : : : : : 4900.00 009.232 065.778 038.571 5000.00 009.249 065.965 039.495 END ! END required to start processing data ! ! Sample input for fitting with vibrational frequencies input ! DIAG 2 !* 1, print max relative error; ! 2, also print data ! (default=0) SPEC SIH2 ! species symbol PHAS G !* G,L,S (default='G') LINR N !* linearity of molecule (default 'Y' if 1 VIBE,else 'N') TEMP 1000 !* equality constraint (default is one range, no equality ! constraint) TMAX 5000 !* max temperature for fitting (default=6000) TMIN 300 !* min temperature ELEM SI 1 ! elemental composition ELEM H2 1 VIBE 999.83 ! vibrational frequency, cm-1 VIBE 2011.69 VIBE 2001.72 H298 58.0 ! formation enthalpy @298K, Kcal/mole S298 49.4 ! formation entropy @298K, cal/mole END Source of the code: https://www3.nd.edu/~powers/ame.60636/kee2000.pdf Last edited by tomchiah; October 19, 2023 at 10:35. Reason: It is therm.dat file not gtran |
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#2 |
Member
Chiah Zi Jing
Join Date: Oct 2023
Location: Xiamen University Malaysia (XMUM) Sepang, Malaysia
Posts: 38
Rep Power: 2 ![]() |
Anyone can help or suggest on this issue?
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