Pattern Materials Design
   
cage and toroidal micelles by amphiphilic block copolymer
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Our target is to find a way to describe the material properties at multiscales. The properties of materials depend not only on the chemical bonds between atoms at microscale, but also on the condensed state of molecular groups at larger scale. Using the state-of-the-art computation skills, people can achieve the important information about the equilibrium and nonequilibrium state, dynamical evolution, reaction routes and aggregation behaviors, at the different scales in time and space. However, the biggest challenge now is how to find the exact relationship at the various scales and to effectively design a mass in virtual way. It will greatly improve the designability of materials in future. Based on the past great achievement of human being in science computation, the various computation methods such as molecular dynamics, fluid mechanics, quantum chemistry, polymer self-consistent mean field theory and Monte Carlo algorithm have been applied to explore the critical problems in chemistry and physics. Computation and simulation has become a powerful tool to understand the nature of mass. We hope to find more effective methods to reproduce the complex molecular system with the specification in compound structure and composition, and dig/discover more information and the rules hidden behind the complicated phenomena.
structures by diblock copolymer in 3d barrel contrained condition
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Recent development

Multiscale simulation of hyperbranched polymerization
 
Ripening process of a multilamellar vesicle
 

--------Department of Chemistry --------School of Science --------Tianjin University --------Tianjin City --------P. R. China

--------Tel: +86-22-85356402 --------E-mail: xhhe@tju.edu.cn

Links
http://pubs.acs.org/