Metal–organic framework (Mof) through the lens of molecular dynamics simulation: Current status and future perspective

Amin Hamed Mashhadzadeh, Ali Taghizadeh, Mohsen Taghizadeh, Muhammad Tajammal Munir, Sajjad Habibzadeh, Azam Salmankhani, Florian J. Stadler, Mohammad Reza Saeb

Research output: Contribution to journalReview articlepeer-review

34 Citations (Scopus)
70 Downloads (Pure)


As hybrid porous structures with outstanding properties, metal–organic frameworks (MOFs) have entered into a large variety of industrial applications in recent years. As a result of their specific structure, that includes metal ions and organic linkers, MOFs have remarkable and tunable properties, such as a high specific surface area, excellent storage capacity, and surface modification possibility, making them appropriate for many industries like sensors, pharmacies, water treatment, energy storage, and ion transportation. Although the volume of experimental research on the properties and performance of MOFs has multiplied over a short period of time, exploring these structures from a theoretical perspective such as via molecular dynamics simulation (MD) requires a more in-depth focus. The ability to identify and demonstrate molecular interactions between MOFs and host materials in which they are incorporates is of prime importance in developing next generations of these hybrid structures. Therefore, in the present article, we have presented a brief overview of the different MOFs’ properties and applications from the most recent MD-based studies and have provided a perspective on the future developments of MOFs from the MD viewpoint.

Original languageEnglish
Article number75
Pages (from-to)1-13
Number of pages13
JournalJournal of Composites Science
Issue number2
Publication statusPublished - 7 Jun 2020
Externally publishedYes


Dive into the research topics of 'Metal–organic framework (Mof) through the lens of molecular dynamics simulation: Current status and future perspective'. Together they form a unique fingerprint.

Cite this