Simulating the structural phase transitions of metal-organic frameworks (MOFs) with control over the volume of nanocrystallites. Flexible metal-organic frameworks (MOFs) can undergo structural transitions with significant pore volume changes upon guest adsorption or other external triggers while maintaining their porosity. In computational studies of this breathing behavior, molecular dynamics (MD) simulations within periodic boundary conditions (PBCs) are commonly performed.
Read More
metal-organic frameworks (mofs)
Three-dimensional covalent organic frameworks with pto and mhq-z topologies based on Tri- and tetratopic linkers. Three-dimensional (3D) covalent organic frameworks (COFs) possess higher surface areas, more abundant pore channels, and lower density compared to their two-dimensional counterparts which makes the development of 3D COFs interesting from a fundamental and practical point of view.
Read More
Metal–organic frameworks (MOFs) have been recognized as one of the most important classes of porous materials due to their unique attributes and chemical versatility. Unfortunately, some MOFs suffer from the drawback of relatively poor stability, which would limit their practical applications. In the recent past, great efforts have been invested in developing strategies to improve the stability of MOFs. In general, stable MOFs possess potential toward a broader range of applications.
Read More
