TY - JOUR
T1 - Metal–organic framework (Mof) through the lens of molecular dynamics simulation
T2 - Current status and future perspective
AU - Mashhadzadeh, Amin Hamed
AU - Taghizadeh, Ali
AU - Taghizadeh, Mohsen
AU - Munir, Muhammad Tajammal
AU - Habibzadeh, Sajjad
AU - Salmankhani, Azam
AU - Stadler, Florian J.
AU - Saeb, Mohammad Reza
N1 - Publisher Copyright:
© 2020 by the authors. Licensee MDPI, Basel, Switzerland.
PY - 2020/6/7
Y1 - 2020/6/7
N2 - 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.
AB - 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.
KW - Diffusion
KW - Drug delivery
KW - Metal–organic frameworks
KW - Molecular dynamics simulation
KW - Water treatment
UR - http://www.scopus.com/inward/record.url?scp=85096122084&partnerID=8YFLogxK
U2 - 10.3390/jcs4020075
DO - 10.3390/jcs4020075
M3 - Review article
AN - SCOPUS:85096122084
SN - 2504-477X
VL - 4
SP - 1
EP - 13
JO - Journal of Composites Science
JF - Journal of Composites Science
IS - 2
M1 - 75
ER -