Grand canonical Monte Carlo simulations of hydrogen adsorption in carbon aerogels
| Autor: | Zeng-Yao Li, Shen Li, Hao-Qiang Pang |
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| Rok vydání: | 2021 |
| Předmět: |
Materials science
Hydrogen Renewable Energy Sustainability and the Environment Monte Carlo method Energy Engineering and Power Technology Thermodynamics chemistry.chemical_element Aerogel Condensed Matter Physics Molecular dynamics Hydrogen storage Fuel Technology chemistry Hydrogen fuel Specific surface area Carbon |
| Zdroj: | International Journal of Hydrogen Energy. 46:34807-34821 |
| ISSN: | 0360-3199 |
| Popis: | Hydrogen storage plays a fundamental role in the future hydrogen energy system, and carbon aerogel is one of the most potential hydrogen storage materials because of its high gravimetric and volumetric density on hydrogen adsorption. In this paper, the amorphous structure of carbon, obtained by a numerical simulation process by using the molecular dynamic and Monte Carlo methods, as well as the primary unit method, was intercepted as a sphere structure for numerical annealing to build a carbon nanosphere, which serves as the basic unit to reconstruct the carbon aerogel's skeleton by the Diffusion Limited Cluster Aggregation (DLCA) method. The hydrogen adsorption in carbon aerogel was simulated by using the self-coding parallel grand canonical Monte Carlo (GCMC) method. The influences of particle diameter, density, temperature, pressure, and specific surface area on the hydrogen adsorbing capacity in carbon aerogel were analyzed in detail. The results showed that the carbon aerogel's hydrogen storage capacity with a specific surface area of 2680 m2/g could reach 4.52 wt % at 77 K and 3.0 MPa. |
| Databáze: | OpenAIRE |
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