Simulation of CO2 Adsorption to Enhance Adsorbent Material Efficiency
Supawon Sangsuradet, Patcharin Worathanakul
Key engineering materials · 2018
Computer simulation techniques have gained many attentions. The objective of this research was to study influence of the exchangeable cations of Group 1A (Li+, Na+, K+, Rb+, Cs+) on the CO2 adsorption in the system using Grand Canonical Monte Carlo (GCMC) simulation. In this simulation, zeolite is a simulation box. The interaction potential simulation with Lennnard-Jones potential showed that Li+ and CO2 had the greatest molecular attraction with Li+ having the highest number of CO2 molecules in the simulation box. The number of CO2/molecules in the simulation box are as followed with Li+ > Na+ > K+ > Rb+ > Cs+.


