Print Page - Visualization of CO2 adsorption in MOF

Title: Visualization of CO2 adsorption in MOF
Post by: RAHMA on July 04, 2018, 11:15:54 AM

Dear Mr David,

Is it possible to visualize CO2 inside the MOF ? i added in the simulation input the command line of visualization but i coudn't visualize CO2 and MOF In the same box ......i want to see the localisation of CO2 inside the pore...

another question please, is it possible to have the same values of absolute and excess adsorption after simulation ?

Thank you in advance

Best Regards

Title: Re: Visualization of CO2 adsorption in MOF
Post by: dubbelda on July 04, 2018, 07:30:00 PM

Visualize using what program? You need a program that can import multiple files are the same time.

Yes, it is possible to get similar values for absolute and excess adsorption, for example at low loading.
The difference gets larger for small molecules at high pressure.

Title: Re: Visualization of CO2 adsorption in MOF
Post by: RAHMA on July 05, 2018, 11:45:23 AM

Dear dubbelda,

Thank you for your reply,

I am using iRASPA ...

Best Regards

Title: Re: Visualization of CO2 adsorption in MOF
Post by: David Dubbeldam on July 05, 2018, 03:47:28 PM

So in iRASPA you import both files at the same time (on a mac you use cmd-click to add to the selection in the file-import).

iRASPA Community

RASPA => Simulation algorithms and theory => Topic started by: RAHMA on July 04, 2018, 11:15:54 AM