Welcome to our website
The Laboratory of Molecular and Materials Simulation
is a division of State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology. The
main research interests include adsorption properties of porous nanomaterials, development
of force field of ionic liquids, structure and catalysis properties of metallic
nanoclusters, self-assembly of polymers with complex architecture and transport
behavior of fluids in nanomembrane.
Hot Paper in Angewandte Chemie International Edition
Lithium-Doped 3D Covalent Organic Frameworks: High-Capacity Hydrogen Storage Materials (Angew. Chem. Int. Ed. 2009, 48, 4730)
A multiscale theoretical method predicts that the gravimetric adsorption capacities
of H2 in Li-doped covalent organic frameworks based on the building blocks
shown (Li violet, H white, B pink, C green, O red, Si yellow) can reach nearly 7
% at T=298 K and p=100 bar, suggesting that these Li-doped materials
are promising adsorbents for hydrogen storage.