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.
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organic frameworks synthesis
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.
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Polycondensation enables designed synthesis of n-type organic/polymeric semiconductors .The frameworks reduce reorganization energy and induce interlayer electronic coupling .The frameworks achieve exceptional electron mobility. Electrons move in the framework in the lateral and vertical directions. Exceptional electron conduction in two-dimensional covalent organic frameworks. Semiconductors are key elements in solar cells, light-emitting diodes, and thermoelectric generators where electron transport is the basic process, which governs their performance.
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