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General / How to eliminate the boundary effect in GEMC simulations?
« on: November 25, 2020, 04:24:53 AM »
Dear RASPA users,
I want to simulate the adsorption of water on zeolites via Gibbs ensemble Monte Carlo (GEMC) simulation.
In a Grand Canonical Monte Carlo (GCMC) simulation, I can create a free space of several hundred Å to eliminate the effect.
However, it seems impractical to do the same in a GEMC simulation.
Thus, how can I eliminate the influence of image zeolites on water?
Thanks in advance
Sincerely,
Jianbo Wang
I want to simulate the adsorption of water on zeolites via Gibbs ensemble Monte Carlo (GEMC) simulation.
In a Grand Canonical Monte Carlo (GCMC) simulation, I can create a free space of several hundred Å to eliminate the effect.
However, it seems impractical to do the same in a GEMC simulation.
Thus, how can I eliminate the influence of image zeolites on water?
Thanks in advance
Sincerely,
Jianbo Wang