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<p>NaY zeolite exhibits high thermal stability and adsorption capacity under low-pressure conditions, making it widely applicable in space environments. Through grand canonical Monte Carlo (GCMC) simulations, the competitive adsorption kinetics of zeolites for complex and diverse pollutant components can be predicted, providing insights for the development of high-adsorption-performance materials. The GCMC method was employed to calculate the adsorption capacity of NaY zeolite for seven representative volatile organic compounds (VOCs) with different sizes and polarities. Additionally, the same method was used to simulate the interactions in the competitive adsorption of toluene with other pollutants in NaY zeolite. The simulation results indicate that the diffusion of large-sized molecules within the zeolite is restricted, leading to lower adsorption capacity. The presence of polar molecules hinders the adsorption of nonpolar molecules. The zeolite structure can be optimized and adjusted based on the types and properties of pollutants.</p>

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Molecular dynamics simulation study on the adsorption mechanism of VOCs by NaY zeolite under low-pressure conditions

  • 期刊论文

  • 发表日期：

    2025年11月10日

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  • Xu Gao,
  • Aihu Feng,
  • Le Mi,
  • Yang Yu,
  • Liangmiao Zhang,
  • Yun Yu

摘要

NaY zeolite exhibits high thermal stability and adsorption capacity under low-pressure conditions, making it widely applicable in space environments. Through grand canonical Monte Carlo (GCMC) simulations, the competitive adsorption kinetics of zeolites for complex and diverse pollutant components can be predicted, providing insights for the development of high-adsorption-performance materials. The GCMC method was employed to calculate the adsorption capacity of NaY zeolite for seven representative volatile organic compounds (VOCs) with different sizes and polarities. Additionally, the same method was used to simulate the interactions in the competitive adsorption of toluene with other pollutants in NaY zeolite. The simulation results indicate that the diffusion of large-sized molecules within the zeolite is restricted, leading to lower adsorption capacity. The presence of polar molecules hinders the adsorption of nonpolar molecules. The zeolite structure can be optimized and adjusted based on the types and properties of pollutants.