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Computer simulations of the adsorption and diffusion processes of 1-butene in MCM-22 zeolite

机译:1-丁烯在MCM-22沸石中的吸附和扩散过程的计算机模拟

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摘要

The adsorption and diffusion of 1-butene in purely siliceous MCM-22 zeolite have been studied by the grand canonical Monte Carlo and molecular dynamic simulation. The adsorption behavior of 1-butene was explored in detail from adsorption sites, interaction energies. The mass clouds show that 1-butene can be adsorbed freely in MCM-22 zeolite, and adsorbed preferentially in 10-MR (member rings) channel system with high interaction energy. The diffusion characteristic for 1-butene in two independent channel systems was investigated by using molecular dynamic simulation. The results were obtained by analysis the trajectories of diffusion and the diffusion coefficients, which shows that a large diffusion for 1-butene in both channel systems, especially in the supercage system. The adsorption and the diffusion of the hydrocarbon molecules were affected by the different sizes and structures of 10-MR and 12-MR in MCM-22 zeolite. Moreover, the positions where the molecules are expected to react were revealed.
机译:通过经典的蒙特卡洛方法和分子动力学模拟研究了1-丁烯在纯硅质MCM-22分子筛中的吸附和扩散。从吸附位,相互作用能等方面详细探讨了1-丁烯的吸附行为。质量云显示1-丁烯可以自由吸附在MCM-22沸石中,并优先吸附在具有高相互作用能的10-MR(成员环)通道系统中。通过分子动力学模拟研究了1-丁烯在两个独立通道系统中的扩散特性。通过分析扩散的轨迹和扩散系数获得了结果,表明1-丁烯在两个通道系统中,特别是在超笼系统中,都有较大的扩散。 MCM-22分子筛中10-MR和12-MR的不同大小和结构影响了烃分子的吸附和扩散。此外,揭示了预期分子反应的位置。

著录项

  • 来源
    《Applied Surface Science》 |2009年第16期|7197-7202|共6页
  • 作者单位

    State key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China School of Chemistry and Material Science, Heilongjiang University, Harbin 150080, China;

    State key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;

    State key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;

    State key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;

    State key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China School of Chemistry and Material Science, Heilongjiang University, Harbin 150080, China;

    School of Chemistry and Material Science, Heilongjiang University, Harbin 150080, China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    MCM-22; 1-butene; molecular dynamics; monte carlo; adsorption and diffusion;

    机译:MCM-22;1-丁烯;分子动力学蒙特卡洛;吸附和扩散;

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