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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metal organic frameworks synthesis
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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