Adsorption and Condensation of SO2 in Double-Walled Carbon Nanotube Arrays Studied by Monte Carlo Simulations and Simple Analytical Models
| Autor: | Michael C. Böhm, Mahshid Rahimi, Jayant K. Singh, Florian Müller-Plathe, Yong-Biao Yang |
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| Rok vydání: | 2016 |
| Předmět: |
Work (thermodynamics)
Nanotube Monte Carlo method Nanotechnology 02 engineering and technology Carbon nanotube 010402 general chemistry 01 natural sciences law.invention Condensed Matter::Materials Science Adsorption law Monolayer Physics::Atomic and Molecular Clusters Physics::Chemical Physics Physical and Theoretical Chemistry SIMPLE (dark matter experiment) Chemistry Condensation 021001 nanoscience & nanotechnology 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials Condensed Matter::Soft Condensed Matter General Energy Chemical physics 0210 nano-technology |
| Zdroj: | The Journal of Physical Chemistry C. 120:7510-7521 |
| ISSN: | 1932-7455 1932-7447 |
| Popis: | Carbon nanotubes (CNTs) have been identified as extremely promising candidates for gas capture and storage. Therefore, an understanding of the adsorption mechanisms is crucial to the improvement of CNT applications. In this work, grand-canonical Monte Carlo simulations and analytical models are used to study, at the temperature of T = 303 K, the adsorption and condensation of SO2 in hexagonal arrays of double-walled CNTs of different inner nanotube radii Rin and intertube distances d. For both the inner and the outer adsorption, type I and type IV adsorption isotherms (IUPAC classification) are observed; they can be described adequately by analytical models. At a given pressure, the maximum adsorption among different CNT geometries depends strongly on the applied pressure. For the inner adsorption, three stages of adsorption are identified with increasing pressures. At low pressures, only one monolayer is formed, where the adsorption energy dominates the adsorption. At intermediate and high pressures, mul... |
| Databáze: | OpenAIRE |
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