cti file containing n-decane (C10H22)?

[J Chapman]

Hello, 

I am looking for a cti file that contains n-decane (C10H22). Is there a data base or site where alternative cti files can be found?

I am fairly new to this type of thing so, so any help in tracking this down would be much appreciated.

Thanks,
-Jeff

[Santosh Shanbhogue]

Jeff,

I assume you are asking for a comprehensive mechanism for n-decane. This does not ship with Cantera, but the way to go about it is to find a published reaction mechanism (e.g. see JetSurf here http://web.stanford.edu/group/haiwanglab/JetSurF/JetSurF2.0/) and create a cti file using instructions here:

http://cantera.github.io/docs/sphinx/html/matlab/code-docs/importing.html?highlight=ck2cti

All the best,

Santosh

[Bryan W. Weber]

Jeff,

As Santosh said, there's no database of CTI files available. In addition to JetSurF that Santosh pointed out, there is a very recent decane mechanism that has been published here: http://www.sciencedirect.com/science/article/pii/S0010218016300724

In addition, you can find somewhat more thorough documentation for the ck2cti conversion script here: http://cantera.github.io/dev-docs/sphinx/html/cti/input-files.html#converting-ck-format-files

Hope it helps,

Bryan

[J Chapman]

Those references look great,  thanks so much for the info.

-Jeff

[Abgail Pinheiro]

Jeff, 

Could you create the n-decane mechanism based on the information above?

I have just started using cantera, so I'm having some trouble with the procedure for converting chemkin format into cti.

Thanks,

Abgail

[Bryan W. Weber]

Abgail,

If you make a post including 1) the CK file you're converting, 2) the OS you're using, and 3) the text of the error message, I'm sure someone can help you. Otherwise, its tough to give any advice...

Regards,
Bryan

[Abgail Pinheiro]

Bryan,

I've attached the files I'm trying to convert. I got them from http://web.stanford.edu/group/haiwanglab/JetSurF/JetSurF2.0/ as you've suggested.

I use Ubuntu 16.04.

After saving the files, I've used the following command.

ck2cti --input=chem.inp --thermo=therm.dat --transport=tran.dat --output=teste.cti --permissive

The error message was:

WARNING:root:"SPECIES" section implicitly ended by start of next section on line 460.

ERROR:root:Error reading reaction entry starting on line 1961:

WARNING:root:

ERROR: Unable to parse 'chem.inp' near line 5323:

Traceback (most recent call last):

  File "/usr/local/bin/ck2cti", line 5, in <module>

    ck2cti.main(sys.argv[1:])

  File "/usr/local/lib/python2.7/dist-packages/cantera/ck2cti.py", line 1991, in main

    outName, permissive=permissive)

  File "/usr/local/lib/python2.7/dist-packages/cantera/ck2cti.py", line 1902, in convertMech

    self.loadChemkinFile(inputFile)

  File "/usr/local/lib/python2.7/dist-packages/cantera/ck2cti.py", line 1656, in loadChemkinFile

    reaction,revReaction = self.readKineticsEntry(kinetics)

  File "/usr/local/lib/python2.7/dist-packages/cantera/ck2cti.py", line 1271, in readKineticsEntry

    alpha = float(tokens[0].strip())

ValueError: invalid literal for float(): 0.902,

I can be something really simple, but since I've have never done this, I'm kind of lost.

Thanks in advance,

Abgail

[Ray Speth]

Abgail,

The two important lines of the error message you are getting are these:

ERROR:root:Error reading reaction entry starting on line 1961:

ValueError: invalid literal for float(): 0.902,

The problem is the fact that commas are not the expected delimiter within a TROE entry -- the numbers should just be separated by spaces, as in all the other reactions with falloff parameters.

If you fix this error in the input file, you will then encounter several others in both the chem.inp and tran.dat file where information that should be written as comments (e.g. the list of references at the end) is not.

Regards,

Ray

[匡宋杨]

Hey Ray,

i am also trying to converting a chemkin file to cti file. I tried the same file as Abgail, and have surely the same problem as you also announced. As i understood, you pointed the problem. So do you have ideas to fix it?

Actually, i was just converting the chemkin file of n-Heptane, where i downlownded from 

https://combustion.llnl.gov/mechanisms/alkanes/n-heptane-detailed-mechanism-version-3  

By the converting, there are some other problems. So i tried to find a solution and came here. From Abgail's case i want to gain experiences so that in the furture i can fix some problems maybe by myself..

So i hope you have a solution for Abgail's case.

Thank you in advance!

Songyang

在 2017年4月10日星期一 UTC+2上午4:00:35，Ray Speth写道：