Related Experiment Video
Updated: May 15, 2025
Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
Diffusion mechanism and adsorbed-phase classification-molecular simulation insights from Lennard-Jones fluid on MOFs
Haonan Chen1, Sagar Saren1,2, Xuetao Liu1
1Department of Advanced Environmental Science and Engineering, Faculty of Engineering Sciences, Kyushu University, Kasuga-koen 6-1, Kasuga, Fukuoka 816-8580, Japan.
Abstract:
Physisorption of gases has been widely applied in thermal energy utilization and purification processes. Diffusion in porous media has been well studied. However, molecular-scale adsorbate diffusion mechanism remains unexplored. In this study, molecular dynamics have been employed to elucidate the diffusion behaviors of liquid and gaseous methane adsorbed in Cu-BTC (Copper(2+) 1,3,5-benzenetricarboxylate). Based on the energy distribution and trajectories of adsorbed molecules, a hypothesis is proposed that the adsorbed phase can be classified into four types: bound molecules (oscillate around a specific region of the adsorbent), generally adsorbed molecules (within the range of surface interaction and possess negative total energy), non-adsorbed molecules (within the range of surface interaction, but having positive total energy), and free molecules (beyond the range of surface interaction). To support this hypothesis, further simulation of methane adsorption in MOF-5 (Zn4O(BDC)3) has been conducted and compared with existing experimental data, indicating the hypothesis has broader applicability.
More Related Videos
10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
05:56Spot Variation Fluorescence Correlation Spectroscopy for Analysis of Molecular Diffusion at the Plasma Membrane of Living Cells
Published on: November 12, 2020
Related Concept Videos
01:34The Fluid Mosaic Model
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
01:09Theories of Dissolution: The Danckwerts' Model and Interfacial Barrier Model
00:56Extraction: Advanced Methods
02:51Metal-Ligand Bonds
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
01:12Diffusion