SPEC

A species character-string symbol, to be used in the thermodynamic data and in an Ansys Chemkin reaction mechanism, and in the name of the post-processing data file.

Parameters

Optional/Reqd.

Units

Examples

Species

Required

--

SPEC OH

Keyword Usage

Optional keyword. By default, this keyword is not used unless it can be determined from the data source.

ELEM

The elemental composition of the species.

Parameters

Optional/Reqd.

Units

Examples

Element

Required

--

ELEM O 1

ELEM H1

Number of elements

Required

--

ELEM O 1

ELEM H 1

Keyword Usage

Optional keyword. By default, this keyword is not used unless it can be determined from the data source

DIAG

The level of fitting procedure diagnostics printed to the output file. DIAG or DIAG 1 will print a summary of data vs. polynomial evaluation relative errors. DIAG 2 will print tables of input table vs. polynomial evaluations, as well as the summary of relative error.

Parameters

Optional/Reqd.

Units

Examples

Diagnostic level

Optional

--

DIAG 2

Keyword Usage

Optional keyword. By default, no diagnostics are printed.

NOTE

Print a 6-character legend to columns 19-24 of the output thermodynamic data. For example, NOTE 101602 notes the date of October 16, 2002, while NOTE Jan888 notes a JANAF data source.

Parameters

Optional/Reqd.

Units

Examples

Legend

Required

--

NOTE 101602

NOTE Jan888

Keyword Usage

Optional keyword. By default, no notes are printed.

PHAS

The phase of the species, G (gas), L (liquid), or S (solid).

Parameters

Optional/Reqd.

Units

Examples

Phase

Required

--

PHAS G

Keyword Usage

Optional keyword. By default, the phase G is used unless it can be determined from data source.

LINR

The linearity of the molecule; Y (molecule is linear) or N (no).

Parameters

Optional/Reqd.

Units

Examples

Linearity

Required

--

LINR Y

Keyword Usage

Optional keyword. By default, this keyword is not used unless it can be determined from the data source.

TMIN

The minimum temperature requirement for the polynomial; if TMIN is lower than the starting temperature of input data, thermodynamic properties will be extrapolated at this point.

Parameters

Optional/Reqd.

Units

Examples

Temperature

Required

K

TMIN 300

Keyword Usage

Optional keyword. By default, the minimum temperature is 300 K unless it can be determined from data source.

TMAX

The maximum temperature requirement for the polynomial; if TMAX is greater than the ending temperature of input data, thermodynamic properties will be extrapolated at this point.

Parameters

Optional/Reqd.

Units

Examples

Temperature

Required

K

TMAX 5000

Keyword Usage

Optional keyword. By default, the maximum temperature is 5000 K unless it can be determined from data source.

TEMP

One or more temperatures dividing the ranges of the polynomial, at which the functional values are constrained; all TEMP values must be between TMIN and TMAX. Each TEMP given will result in a set of polynomial coefficients. If no TEMP is given, there will be one set of coefficients.

Parameters

Optional/Reqd.

Units

Examples

Temperature or temperature range

Required

K

TEMP 1500

TEMP 1000 2000

Keyword Usage

Optional keyword. By default, this keyword is not used unless it can be determined from the data source.

H298

Species' formation enthalpy at 298.15 K.

Parameters

Optional/Reqd.

Units

Examples

Enthalpy

Required

kcal/mole

H298 9.32

Keyword Usage

Optional keyword. By default, this keyword is not used unless it can be determined from the data source.

NO298

Indicates that the FITDAT program should not try to constrain the species' formation enthalpy at the 298.15 K value. Normally the FITDAT program will attempt to exactly match the temperature fit at the 298.15 K point, but in some cases (for example, the data point is not available) it may be desirable to remove this constraint.

Parameters

Optional/Reqd.

Units

Examples

--

--

NO298

Keyword Usage

Optional keyword. By default, the fit is constrained to exactly match the input value at 298.15 K.

S298

Species' formation entropy at 298.15 K.

Parameters

Optional/Reqd.

Units

Examples

Entropy

Required

cal/mole

S298 43.88

Keyword Usage

Optional keyword. By default, this keyword is not used unless it can be determined from the data source.

DATA

A table of data will follow, the format and contents of which depends on the data type given with this keyword.

Parameters

Optional/Reqd.

Calorie-based Units

Examples

Type of data table

Required

--

DATA CHEM

DATA JANAF

DATA NIST

DATA NASA

Keyword Usage

Optional keyword. By default, the DATA CHEM option is used.

POLY

A set of polynomial data will follow, the format and contents of which depends on the polynomial type given with this keyword. The CHEM option will display Ansys Chemkin-formatted polynomial records. The SHOM option will display Shomate polynomial records. The NASA option will display NASA-formatted polynomial records.

Parameters

Optional/Reqd.

Calorie-based Units

Examples

Set of polynomial data

Required

--

POLY CHEM

POLY SHOM

POLY NASA

Keyword Usage

Optional keyword. By default, the POLY CHEM option is used.

VIBE

One or more species’ vibrational frequency.

Parameters

Optional/Reqd.

Units

Examples

Vibrational frequency

Required

cm^-1

VIBE 999.83

Keyword Usage

Optional keyword.

NPTS

Number of points to generate from TMIN to TMAX, when evaluating properties data from POLY or VIBE.

Parameters

Optional/Reqd.

Units

Examples

Number of points

Required

--

NPTS 50

Keyword Usage

Optional keyword. By default, 100 points are generated.

DELT

Temperature increment used from TMIN to TMAX, when evaluating properties data from POLY or VIBE.

Parameters

Optional/Reqd.

Units

Examples

Temperature

Required

K

DELT 50

Keyword Usage

Optional keyword. By default, DELT value depends on the NPTS value.

END

End of input, and start of the fitting process for the current species.

Keyword Usage

Required keyword.