Author Topic: Molecular simulation of adsorption using activated carbon  (Read 646 times)

Desang

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Molecular simulation of adsorption using activated carbon
« on: February 13, 2019, 11:32:32 am »
Hi.
I'm trying to use COSMO-RS to model the adsorption of a volatile organic compound (vapour) using activated carbon. I found this journal (Chemical Engineering Journal 211212 (2012) 246254) that reports on similar thing. The journal reported the computation of Henry constant of adsorbate compounds in the activated carbon.

I've done geometry optimization and created .cosmo file of the volatile organic compound and activated carbon model using TmoleX. Then, opened the .cosmo file in CosmoThermX, and clicked on the option under gas phase related "Henry constant".

Under the "Henry constant" tab, should I tick the 'Pure' box beside the activated carbon model that I used? Because activated carbon 'acts' as the solvent for the volatile organic compound (solute). Please correct me If I was wrong =)

In case of more than one type of activated carbons, but only one solute, can I import the activated carbons and solute and run at once?

Look forward to hearing from you =)

Thanks!

uwe

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Re: Molecular simulation of adsorption using activated carbon
« Reply #1 on: February 13, 2019, 12:14:35 pm »
Hi,

this is a COSMOthermX question, not Turbomole related. I'd recommend to contact the COSMOtherm support team by simply writing them an email. They will help you with all your COSMOtherm issues (http://www.cosmologic.de/support-download/support-team.html)

Regards,

Uwe

Desang

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Re: Molecular simulation of adsorption using activated carbon
« Reply #2 on: February 13, 2019, 09:17:34 pm »
Thanks uwe.
That's helpful =)