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  In our laboratory, we focus on the computational study of gas adsorption, diffusion and separation in nanoporous materials, the self-assembly of multiblock copolymers into multicompartment micelles, as well as the structure-property relationships for polymer nanocomposites. The computational methods adopted include ab initio, MC, MD, DPD, DFT, and RG. The materials considered include metal-organic frameworks (MOFs), covalent organic frameworks (COFs), and amphiphilic block copolymers, and we focus on their applications in H2 storage, CO2 capture, separation, and drug delivery, etc. In the meantime, we also experimentally synthesize MOFs and MOF membranes, as well as to study their applications in both gas and liquid separations. There are four faculty members in our laboratory: three professors and one associate professor. More than 170 papers have been published by our group, including three cover articles and two invited Feature Articles. …
 
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