Issue 4, 2023

Effects of MOF linker rotation and functionalization on methane uptake and diffusion

Abstract

The flexible degrees of freedom in metal–organic frameworks (MOFs) can have significant effects on guest molecule behavior. However, in the majority of studies applying molecular simulations to MOFs, the framework is assumed to be rigid in order to minimize computational cost. Here we assess the significance of this assumption on a representative example of methane uptake and diffusion in UiO-66. We introduce an open-source code to modify MOFs through functionalization and linker rotation and we perform Grand Canonical Monte Carlo and molecular dynamics simulations of methane in each of the functionalized and linker-rotated derivatives of UiO-66. We find that linker rotation moderately influences methane uptake and significantly influences methane diffusion. Our assessment provides ranges of property values that serve as measures of uncertainty of these two properties associated with linker rotation. We further determine that void volume fraction and minimum pore size are the features that govern methane uptake and diffusion, respectively. These findings illustrate the impact of linker rotation on MOFs and provide design principles to guide future investigations.

Graphical abstract: Effects of MOF linker rotation and functionalization on methane uptake and diffusion

Supplementary files

Article information

Article type
Paper
Submitted
05 11月 2022
Accepted
29 12月 2022
First published
02 1月 2023

Mol. Syst. Des. Eng., 2023,8, 527-537

Author version available

Effects of MOF linker rotation and functionalization on methane uptake and diffusion

S. Yue, C. Oh, A. Nandy, G. G. Terrones and H. J. Kulik, Mol. Syst. Des. Eng., 2023, 8, 527 DOI: 10.1039/D2ME00237J

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements