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2014-4-17
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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.


Highlights
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.

Silicon Nanotubes for Hydrogen Storage in Fuel Cell Vehicles
Silicon Nanotube as a Promising Candidate for Hydrogen Storage: From the First Principle Calculations to Grand Canonical Monte Carlo Simulations (J. Phys. Chem. C 2008, 112, 5598~5604)
             
Hydrogen storage by silicon nanotubes exceeds that of their carbon couterparts. Silicon could play a large role in the emergence of "clean" hydrogen fuel cell vehicles.

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