Abstract
Molecular simulations are an excellent tool to study adsorption and diffusion in nanoporous materials. Examples of nanoporous materials are zeolites, carbon nanotubes, clays, metal-organic frameworks (MOFs), covalent organic frameworks (COFs) and zeolitic imidazolate frameworks (ZIFs). The molecular confinement these materials offer has been exploited in adsorption and catalysis for almost 50 years. Molecular simulations have provided understanding of the underlying shape selectivity, and adsorption and diffusion effects. Much of the reliability of the modeling predictions depends on the accuracy and transferability of the force field. However, flexibility and the chemical and structural diversity of MOFs add significant challenges for engineering force fields that are able to reproduce experimentally observed structural and dynamic properties. Recent developments in design, parameterization, and implementation of force fields for MOFs and zeolites are reviewed.
| Original language | English |
|---|---|
| Article number | 1900135 |
| Journal | Advanced Theory and Simulations |
| Volume | 2 |
| Issue number | 11 |
| DOIs | |
| Publication status | Published - 1 Nov 2019 |
| Externally published | Yes |
Funding
This work was sponsored by NWO Exacte Wetenschappen (Physical Sciences) for the use of supercomputer facilities, with financial support from the Nederlandse Organisatie voor Wetenschappelijk Onderzoek (Netherlands Organization for Scientific Research, NWO). T.J.H. Vlugt would like to thank NWO-CW (Chemical Sciences) for a VICI grant and S. Calero would like to thank the Spanish Ministerio de Economia y Competitividad (CTQ2016-80206-P).
Keywords
- force fields
- metal-organic frameworks
- molecular simulation
- zeolites