首页|Molecular self-diffusivity and separation of CH4/H2S in metal organic framework MIL-47(V)

Molecular self-diffusivity and separation of CH4/H2S in metal organic framework MIL-47(V)

扫码查看
原文链接
  • NSTL
The loading dependence of self-diffusion coefficient (Ds), diffusion selectivity (s_(diff)), and structural properties of pure CH4, H2S, and dieir mixtures in MIL-47(V) material were investigated using Molecular Dynamics (MD) simulations. The preferential adsorption sites of gas molecules in the lattice, as well as the molecular structure of gases were determined using Radial Distribution Functions (RDFs). The diffusion behavior of gas molecules diffusing in the lattice was further investigated utilizing the 2D probability density plots and free energy profiles derived by the Histogram Sampling mediod. Furthermore, the findings of our computational study are examined and compared to previous research.

Metal organic frameworksHydrogen sulfideMethaneDiffusionMolecular dynamics simulations

Rungroj Chanajaree、Kompichit Seehamart、Wutthigrai Sailuam

展开 >

Metallurgy and Materials Science Research Institute (MMRI), Chulalongkorn University, Bangkok 10330, Thailand

Department of Applied Physics, Faculty of Engineering, Rajamangala University of Technology ISAN, Khon Kaen Campus, Khon Kaen 40000, Thailand

2022

10.1016/j.micromeso.2022.111783

Microporous and mesoporous materials

Microporous and mesoporous materials

EISCI
ISSN：1387-1811
年,卷(期)：2022.335
  • 2
  • 44