The Influence of Temperature on Ethene Diffusion in HZSM-5 Studied by Molecular Dynamics

• 出 处: Chemical Research in Chinese Universities
• 发表日期: 2002年03期
• 关键词: zeolite Arrhenius ethane translational bonded heterogeneous butane steps hydroca

Molecular dynamics(MD) simulation of ethene diffusion in the lattice of HZSM 5 was performed at the temperature ranging from 300 K to 700 K. The calculated diffusion coefficients increase with the temperature from 2.60×10 -9 m 2/s at 300 K to 12.78×10 -9 m 2/s at 700 K. The Arrhenius plot gives an activation energy of 6.31 kJ/mol . The anisotropy of the diffusion process was examined.

Molecular dynamics (MD) simulation of ethene diffusion in the lattice of HZSM 5 was performed at the temperature ranging from 300 K to 700 K. The calculated diffusion coefficients increase with the temperature from 2.60 × 10 -9 m 2 / s at 300 K to 12.78 × 10 -9 m 2 / s at 700 K. The Arrhenius plot gives an activation energy of 6.31 kJ / mol. The anisotropy of the diffusion process was examined.