Copyright © 2002–2016 by A. Miyoshi

GPOP reference manual - gpop4thf

GPOP reference manual - gpop4thf

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GPOP reference manual - **gpop4thf**

Synopsis

Description

The program

When an auxiliary input file (**pac99** program
which can generates 7-coefficients NASA format thermodynamic data.
The programs **pac99** is a part of a program suite
CEA2.
This program and a program for formatting **c97to7** are included in
both binary and source-code distributions of GPOP.

`gpop4thf`

reads a GPOP-format file,
*basename*.gpo

, calculates thermodynamic functions,
and output results to a CSV file, *basename*.csv

.
A temperature file name may be specified on the command line
to override the default temperatures for calculations.When an auxiliary input file (

*basename*.ath

)
presents in the current directory, the program also generates
an input file (*basename*.i97

) for
* It also generates a list file named

*basename*.lst

, which
can be used as an input to `THERMFIT`

program, for the
compatibility with the older version of this program.
* Note that ^{−1} mol^{−1} = *R* ln(1.01325)
even in the case that all vibrations are treated as harmonic vibrations.

`gpop4thf`

calculates thermodynamic
functions at pressure of 1 bar (NOT at 1 atm) according to the recent
standard state definition. Thermodynamic function is calculated
at 1 atm by Gaussian by default, and the entropy calculated by
`gpop4thf`

is larger than that by Gaussian by 0.1094
J K
* Note that the vibrational frequencies are scaled when GPOP detects
known method for calculation. See
Frequency scaling and zero-point energy
in

`gpop1scf`

reference manual.
Input

The program expects following two input files in the current
directory.

1) | A GPOP-format file,
. | |

Note: should be pre-processed by
`gpop3tst` before using `gpop4thf` .
Even in the case that no modification is needed, it must be
pre-processed with null .
| ||

2) | A temperature file (optional). | |

3) | An auxiliary thermodynamic
input file named (optional). |

Temperature File Format

The temperature file may contain any combination of the
following three types of specifications;*T*, 10000/*T*, or *etc*. by
setting the *etc*. For example,*T*
= 5, 6, 7, ..., 40. The key starting with
*T*_{min}, *T*_{max}],
**tstrate** and **vtst** programs when they are
used to generate high-pressure limiting rate coefficients which will be
used with the RRKM branching fractions calculated by
SSUMES programs. For the detailed description
of the Chebyshev polynomials and Gauss-Chebyshev grid, see the
of the manual of SSUMES programs.
The last type starting with

tempRangeThe keyT_start T_end T_steptempRecipRangenumerstartendsteptempGauChebGrdT_minT_maxnTtempListT1T2T3 ...

`'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/*numer*

(numerator) to 1000, 10000, or
tempRecipRange 10000 5 40 1sets a list of temperatures corresponding to 10000/

`'tempGauChebGrd'`

sets the list of the temperatures suitable
for Chebyshev-polynomial fit of RRKM rate coefficients.
For the projected temperature in [−1, 1] from the temperature
range [,
(1)

it generates the temperature in the Gauss-Chebyshev grid,
.
(2)

This is useful for `'tempList'`

sets a list of temperatures simply as they
listed after the key.
tempRang 300. 1500. 100.

Auxiliary Thermodynamic Input File Format

The auxiliary thermodynamic input file can contain the
following four types of keys:
_{f}*H*_{298}° / *RT*
(

speciesNameThe keynameDH298_kJΔH298DH298_RTΔH298/RTnumIntRotorsnIntRot

`'speciesName'`

sets the name of the chemical species
used in the NASA 7-coefficients thermodynamic data.
The keys `'DH298_kJ'`

and `'DH298_RT'`

can be used
to give the standard enthalpy of formation at 298.15 K in the unit of
kJ/mol (`DH298_kJ`

) or by a dimensionless value of
Δ`DH298_RT`

).
The last key `'numIntRotors'`

sets the number of internal
rotors used in the HOE extrapolation in the `THERMFIT`

program.
Usually, this number is the number of rotatable (single) bonds
connecting the molecular moieties.
`speciesName`

when this key is missing. Zero (0) is used for
`numIntRotors`

if this key is omitted.
There is NO default to ΔOutput

The results are written to a csv-format file,

*basename*.csv

. Here is an example for
ethyl radical calculated from sample files, `ethyl500.log`

and `ethyl500.mod`

.
An example of the .lst output is shown below.

UNITS:KJ Thermodata generated by gpop SPECIES Hf S Cp 300 400 500 600 800 1000 1500 DATE ELEMENTS C2H5 120.90 248.12 51.77 62.56 72.74 81.72 96.54 108.12 126.86 gpop C 2 H 5 0 0 G 1

An example of the .i97 output is shown below.

NAME C2H5 C2H5 HF298 120900.0JOULES DATE gpop LSTS OLD OUTP MFIG LSQS ATM METH READIN KJOULE BAR T 200.000CP/R 5.1122H-H0RT 0.0044246S/R 27.6213 T 298.150CP/R 6.2037H-H0RT 0.0048212S/R 29.8545 T 300.000CP/R 6.2270H-H0RT 0.0048298S/R 29.8930 T 400.000CP/R 7.5240H-H0RT 0.0053408S/R 31.8615 T 500.000CP/R 8.7482H-H0RT 0.0059021S/R 33.6745 T 600.000CP/R 9.8284H-H0RT 0.0064685S/R 35.3671 T 700.000CP/R 10.7757H-H0RT 0.0070176S/R 36.9549 T 800.000CP/R 11.6115H-H0RT 0.0075407S/R 38.4495 T 900.000CP/R 12.3508H-H0RT 0.0080349S/R 39.8607 T 1000.000CP/R 13.0041H-H0RT 0.0084998S/R 41.1965 T 1100.000CP/R 13.5795H-H0RT 0.0089360S/R 42.4635 T 1200.000CP/R 14.0851H-H0RT 0.0093445S/R 43.6672 T 1300.000CP/R 14.5285H-H0RT 0.0097266S/R 44.8125 T 1400.000CP/R 14.9173H-H0RT 0.0100838S/R 45.9038 T 1500.000CP/R 15.2583H-H0RT 0.0104176S/R 46.9448 T 1600.000CP/R 15.5578H-H0RT 0.0107297S/R 47.9393 T 1800.000CP/R 16.0540H-H0RT 0.0112949S/R 49.8017 T 2000.000CP/R 16.4421H-H0RT 0.0117910S/R 51.5140 T 2200.000CP/R 16.7493H-H0RT 0.0122283S/R 53.0961 T 2400.000CP/R 16.9954H-H0RT 0.0126157S/R 54.5644 T 2600.000CP/R 17.1949H-H0RT 0.0129605S/R 55.9329 T 2800.000CP/R 17.3584H-H0RT 0.0132690S/R 57.2134 T 3000.000CP/R 17.4938H-H0RT 0.0135463S/R 58.4157 T 3300.000CP/R 17.6568H-H0RT 0.0139129S/R 60.0910 T 3600.000CP/R 17.7838H-H0RT 0.0142304S/R 61.6331 T 3900.000CP/R 17.8846H-H0RT 0.0145077S/R 63.0607 T 4200.000CP/R 17.9658H-H0RT 0.0147519S/R 64.3891 T 4600.000CP/R 18.0516H-H0RT 0.0150353S/R 66.0275 T 5000.000CP/R 18.1184H-H0RT 0.0152794S/R 67.5355 FINISH

NASA 7-coefficients file generation

Execute `pac99`

`pac99`

program by typing:
Then type in the base filename of the .i97 input for pac99, for example
for the `ethyl500`

`ethyl500.i97`

created above,
Then convert the .c97 coefficients file (new CEA-format) to an older
Chemkin-format file as,
`c97to7 < ethyl500.c97 > ethyl500.dat`

The resultant

`ethyl500.dat`

will look like:C2H5 gpop C 2H 5 G 200.00 5000.00 1000.00 1 3.50998800E+00 1.41373530E-02-5.56784634E-06 1.00869547E-09-6.88010514E-14 2 1.26391838E+04 5.25682762E+00 4.01161934E+00-1.21495555E-03 4.28290714E-05 3 -5.35034610E-08 2.08971149E-11 1.31162568E+04 5.87477065E+00 4