ex-1: n-hexane(SMILES)! n-hexane fuel{ 'n' CCCCCC } |
ex-2: 1-pentene(SMILES)! 1-pentene fuel{ C=CCCC } |
ex-3: iso-octane(SMILES)! iso-octane = ! 2,2,4-trimethylpentane fuel{'i'CC(C)(C)CC(C)C} |
ex-4: iso-butanol(SMILES)! iso-butanol fuel{ 'i' CC(C)CO } |
ex-5: 4-isopropylheptane(SMILES)fuel{CCCC(C(C)C)CCC} |
ex-6: 4-isopropylheptane(trad.)alkane{ heptane(4-et(1-me)) } |
ex-7: ethane/n-butane mixturealkane{ ethane } fuel{ CCCC } |
ex-8: methylcyclohexane(SMILES)fuel{'c'C1(C)CCCCC1} |
ex-9: methylcyclohexane(trad.)alkane{[c]c-hexane(1-me)} |
Fuel Input
The current version of the KUCRS
combust
program
(the first program executed by run_comb
) accepts
(1) any non-cyclic alkanes,
(2) single-ring (5- to 7-membered) cyclic alkanes,
(3) any non-cyclic alkenes (mono-ens), and
(4) any non-cyclic alcohols
as fuel molecules.
Several examples are shown in the right table.
In addition to the traditional input which allows to specify only
alkanes, from Rev. 2010.02.21, KUCRS also accepts SMILES specification of fuel
molecules. Both input styles may be mixed in the mutiple full
specification.
SMILES input
The rule set for the fuel alkane specifications by SMILES are as follows:- A fuel-specification should begin with 'fuel{' and end by '}'.
- The mixture of more than two fuels can be specified by sequential fuel-specifications.
- A string enclose in the single quotations (') may be placed just after 'fuel{' to specify the prefix of the fuel name. For example, n-hexane specified in the ex-1 to the right will be given a name 'nC6H14' while it will be named 'C6H14' without the specification of 'n'.
- Specify the structure of the compound by SMILES.
Traditional input
The traditional rule set for the fuel alkane specifications are as follows:- An alkane-specification should begin with 'alkane{' and end by '}'.
- The mixture of more than two alkanes can be specified by sequential alkane-specifications.
- A string enclose in the brackets ('[ ]') may be placed just after 'alkane{' to specify the prefix of the fuel name. For example, methycyclohexane specified in ex-9 to the right will be given a name 'cC7H14' while it will be named 'C7H14' without the specification of '[c]'.
- An alkane is designated by main_chain (position-substituent)(..-..)... The substitution can be specified recursively, as shown in the ex-6 of 4-isopropylheptane.
- The 'main_chain' may be one of 'c-pentane', 'c-hexane', or 'c-heptane' which disignate cyclic alkanes. (The supported number of members in the ring is 5 to 7.)
- One may place any number of line-breaks and space characters in any place of the inputs.
- The part beginning with '!' to the line end is regarded as comment and is ignored.
Customizing KUCRS
Though limited in the beta binary release, some of the autogeneration
rules can be customized by the user. The customizable part can be found in
the set of the text files in the
libdata
directory (or folder)
in the KUCRS
directory.
Base Mechanism
The base kinetic mechanism for low-carbon number species is contained
in the following three files in
libdata
directory.
bas_spcs.inp
(elements & species blocks in Chemkin format)bas_thrm.dat
(thermo block)bas_rxns.inp
(reactions block)bas_tran.inp
(transport data)
mol_main.dat
consistently when you are to
add, delete, or rename species.
Reaction Rate Macro
Reaction type specific rate parameters are stored in the KUCRS
with type-specific macros (names). For example,
Habs/by-H/Prim
is the rate parameters for hydrogen abstraction reaction from a primary
site of a hydrocarbon by an H atom. The macros and the corresponding rate
parameters are read from the file rxn_macr.dat
. The rate
parameters written in this file can be edited safely. However, adding
new type of reaction is impossible in the current version of KUCRS.
(It requires the change of the source code.)Thermodata
Tables of the thermodata can be found in
libdata/GROUPS
directory. They are in the format of THERM program. Revising the thermodata
for the existing groups can be done by editing the values in these files.
Defining new groups or changing the group definition can be also done
by editing these files with the KUCRS group definition files,
grp_main.dat
, grp_cyc.dat
, and
grp_rad.dat
consistently.