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<p>Using a simulation method combining Monte Carlo and Molecular Dynamics, we sought to understand in this work the influence of the flexibility of the structure of Metal–Organic Frameworks on their hydrogen storage capacities by adsorption at ambient conditions, since in several works the adsorbent materials are considered rigid for reasons of efficiency, convenience or computational cost. The results of the hydrogen adsorption simulations on Metal–Organic Frameworks-5 made by the Molecular Software Package for Adsorption and Diffusion in (Flexible) Nanoporous Materials at isotherms of 233 K, 298 K and 333 K, for a pressure variation ranging from 0.1 to 100 bar, reveal that the volume of the elementary cell of the flexible material varies with temperature and pressure. The volume of the elementary cell of the flexible MOF-5 decreases with pressure for the same isotherms, and increases at higher temperatures for the same pressures. Under the study conditions, flexible MOF-5 has high adsorption capacity compared to rigid MOF-5 for all isotherms. The high excess hydrogen adsorption capacities observed in flexible MOF-5 would indicate that flexibility significantly improves the isosteric heats of hydrogen adsorption.</p>

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Evaluation of the Impact of MOF-5 Flexibility on its Hydrogen Storage Capacity and Broadcast at Ambient Pressure and Temperature by a Combined Monte Carlo and Molecular Dynamics Simulation Method

  • 期刊论文

  • 发表日期：

    2025年12月24日

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  • Gustave Assoualaye,
  • Fabrice Kwefeu Mbakop,
  • Deli Goron,
  • Colbert Babe,
  • Kodji Deli,
  • Noël Djongyang

摘要

Using a simulation method combining Monte Carlo and Molecular Dynamics, we sought to understand in this work the influence of the flexibility of the structure of Metal–Organic Frameworks on their hydrogen storage capacities by adsorption at ambient conditions, since in several works the adsorbent materials are considered rigid for reasons of efficiency, convenience or computational cost. The results of the hydrogen adsorption simulations on Metal–Organic Frameworks-5 made by the Molecular Software Package for Adsorption and Diffusion in (Flexible) Nanoporous Materials at isotherms of 233 K, 298 K and 333 K, for a pressure variation ranging from 0.1 to 100 bar, reveal that the volume of the elementary cell of the flexible material varies with temperature and pressure. The volume of the elementary cell of the flexible MOF-5 decreases with pressure for the same isotherms, and increases at higher temperatures for the same pressures. Under the study conditions, flexible MOF-5 has high adsorption capacity compared to rigid MOF-5 for all isotherms. The high excess hydrogen adsorption capacities observed in flexible MOF-5 would indicate that flexibility significantly improves the isosteric heats of hydrogen adsorption.