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HomeKey Engineering MaterialsKey Engineering Materials Vol. 777Simulation of CO2 Adsorption to Enhance Adsorbent...

Simulation of CO₂ Adsorption to Enhance Adsorbent Material Efficiency

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Abstract:

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⁺.

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Advanced Materials and Engineering Materials VII

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Periodical:

Key Engineering Materials (Volume 777)

Pages:

251-255

DOI:

https://doi.org/10.4028/www.scientific.net/KEM.777.251

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Online since:

August 2018

Authors:

Supawon Sangsuradet, Patcharin Worathanakul*

Keywords:

Adsorption, Cations, GCMC Simulation, Lennard-Jones Potential

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© 2018 Trans Tech Publications Ltd. All Rights Reserved

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