Simulation of gas adsorption on single-walled carbon nanotubes

Simulation of gas adsorption on single-walled carbon nanotubes

Abstract This study combined Grand Canonical Monte Carlo molecular simulations with density functional theory calculations to systematically examine the adsorption of N2, O2, H2, CO2, and CH4 on nineteen single-walled carbon-nanotube (SWCNT) architectures. The effects of temperature, pressure, nanot...

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Bibliographic Details
Main Authors: Fatemeh Bahmanzadgan, Ahad Ghaemi, Mohammad Qasemnazhand, Milad Molaee
Format: Article
Language:English
Published: Nature Portfolio 2025-05-01
Series:Scientific Reports
Subjects:
Molecular simulation
Grand Canonical Monte Carlo (GCMC)
Gas adsorption
Single-wall carbon nanotube (SWCNT)
Isosteric heat
Online Access:https://doi.org/10.1038/s41598-025-99988-5
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