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Messages - LeoAdams

#1
General / Re: simulation of reaction
March 31, 2023, 03:48:18 PM
Quote from: Mohammad Ahmadi on September 13, 2022, 08:26:05 PM
Dear Dr. Dubbeldam
I want to simulate a reaction in bulk phase and pore phase with Raspa software
To perform the reaction in the form of bulk phase, I have used the reaction simulation code available in the tutorial in the Raspa examples folder.
How can I change this code to simulate the reaction as a pore phase?
To simulate a reaction in a pore phase using Raspa, you need to modify the input file to specify the pore geometry, adsorbate and host material properties, and reaction conditions. Specifically, you need to define the pore geometry in the "framework" section, specify the adsorbate molecule and initial positions in the "molecule" section, set the "framework" and "frameworktype" keywords in the "simulation" section, and specify the pore volume in the "reaction" section. Once you have defined the input file, you can run the simulation using the Raspa executable.