Comments (9)
Hello longcloud,
I appreciate the offer of help and the compliment. The following are all ways that you could contribute to thermo:
- Find places the results from thermo don't seem right to you and submit bugs
- Find inputs that raise exceptions to thermo where they shouldn't
- Request features (It is useful to know what people are interested in, even if I can't make any promises about adding them)
- Write examples; for example performing some type of analysis on a chemical or mixture
- Find new sources of digital and reasonably licensed chemical data
- Promote thermo to engineers who might be interested in using Python
I would be very thankful if you looked into any of them.
Sincerely,
Caleb
from thermo.
Hello longcloud,
Aspentech and SimSci are extremely large corporations with the resources to conduct comprehensive literature surveys or simply purchase their data. For example, I believe Aspentech licenses the complete VLE database from DDBST to perform regressions to obtain their binary interaction parameters. DDBST has 1024504 data sets currently, and charges on the order of $35 USD per set. The multiplication of those values results in a very large number.
You read the line correctly; kijs are assumed 0 unless specified by the user. For example, the H2S-CH4 system is known to have kij=0.08. To use that value, use:
>>> SRKMIX(T=190, P=40.53E5, Tcs=[373.2, 190.564], Pcs=[8936865.0, 4599000.0], omegas=[0.1, 0.008], zs=[ 0.07, 0.93], kijs=[[0, .08], [0.08, 0]])
<thermo.eos_mix.SRKMIX object at 0x7fe0e2f33590>
If you are aware of a large database of free VLE data, please let me know. The ones I am aware of are small and not critically evaluated:
Sincerely,
Caleb
from thermo.
Hi Caleb,
Thanks for your replay, You made a fantastic library for chemical engineer. I worked at AspenTech in China. It would be pleasure if I can offer help to this library.
Thanks,
Cloud
from thermo.
Hi Caleb,
I'm writing a web UI for your thermo, once it down, every engineer can use it without know python. And I assume they will ask more questions. I will show it to you.
Thanks,
Cloud
from thermo.
Hi Caleb,
We made a web for thermo, the component and binary is not much. But we will improve it.
CalcPlayer
Thanks,
Cloud
from thermo.
Hi Caleb,
First of all kudos to you for this amazing package . Regarding the binary interaction parameters , Chemsep has a a data bank , which includes the interaction parameters for sizable number of binary systems. As I checked with Chemsep authors, these databanks themselves are released under following license terms http://www.perlfoundation.org/artistic_license_2_0.
So we are free to use these data for this package. Could you consider adding these data to thermo, or if you are ok with it , I can create a pull request to upload these files.
Thanks
Sivaram
from thermo.
Hello longcloud,
Aspentech and SimSci are extremely large corporations with the resources to conduct comprehensive literature surveys or simply purchase their data. For example, I believe Aspentech licenses the complete VLE database from DDBST to perform regressions to obtain their binary interaction parameters. DDBST has 1024504 data sets currently, and charges on the order of $35 USD per set. The multiplication of those values results in a very large number.
You read the line correctly; kijs are assumed 0 unless specified by the user. For example, the H2S-CH4 system is known to have kij=0.08. To use that value, use:
>>> SRKMIX(T=190, P=40.53E5, Tcs=[373.2, 190.564], Pcs=[8936865.0, 4599000.0], omegas=[0.1, 0.008], zs=[ 0.07, 0.93], kijs=[[0, .08], [0.08, 0]]) <thermo.eos_mix.SRKMIX object at 0x7fe0e2f33590>
If you are aware of a large database of free VLE data, please let me know. The ones I am aware of are small and not critically evaluated:
* https://www.cheric.org/research/kdb/hcvle/hcvle.php * http://vle-calc.com/index.html
Sincerely,
Caleb
Hi Caleb,
Thank you very much for your work. From now on, I intend to give thermo a shot on my development of HVAC systems. I have been coding Cubic EoS myself for computing fluid mixture thermo. properties, but I rather try help on somebody else code and finish my HVAC modeling.
Thus, I am posting some things that may be helpful to you.
Component database:
with VLE and NRTL parameters: Chemsep: http://chemsep.org/downloads/source.html
Another component database: https://www.chemeo.com/
Korean database: https://www.cheric.org/research/kdb/
for UNIFAC: http://www.ddbst.com/unifacga.html
MATLAB EoS routines including PC-SAFT, for instance: http://hpp.uva.es/open-source-software-eos/
Link for downloading the routines: https://drive.google.com/file/d/0B9uaKxwk5j7TTS1BR2lQcGZZOW8/view
Worth citing open source software almost as capable as Aspen Properties: DWSIM (http://dwsim.inforside.com.br/wiki/index.php?title=Main_Page)
Regards,
Raul
from thermo.
Hi, @CalebBell and @rmoreira00 ,
Thanks for your information.
Do you have any paper about bk10, we find the original paper of Braun, but the calculation need search the nomogram when calculate logK=alfa log(K10) + log(beta), can you find the formula of alfa and beta?
Thanks a lot.
Cloud
from thermo.
Hi all,
There is a small sample database in the development version of thermo now, https://github.com/CalebBell/thermo/blob/master/thermo/interaction_parameters.py with data from ChemSep.
Interaction parameters won't be loaded by default; it is left to the user to load them, or use their own, or a combination of the two.
You can see the variant.
I don't know much about bk10 but I suspect it is quite obsolete.
Sincerely,
Caleb
from thermo.
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