（2005-2010 M.S.&Ph.D）

CURRENT RESEARCH:

      I. The charge transport properties of the organic molecules crystal:
    In the past decade, organic electroluminescent materials have become a fascinating field in the world for their diverse potential applications in communication, information, and flat-panel displays. The consideration of the full periodicity is very important for a proper description of electronic properties of organic molecular crystals. We intend to use Prof. Oganov’s program to predict organic crystal structures, because the program is better than Polymorph based on Monte Carlo method. We then use quantum mechanical (QM) methods to interpret the charge transport properties of the organic molecules crystal. Our approach is illustrated by a band-like model in which we examine the transfer integral with the first principles. We also simulate the organic structures at various values of temperature and pressure via the molecular dynamics (MD) simulations. The theoretical studies show that it can greatly modulate and improve the electronic and optical properties of the light-emitting materials by modification of chemical structures. Also, it can help to understand the microscopic electroluminescent mechanism of the novel light-emitting materials by exploring their structure-property relations.

    Ⅱ. Bridging the gap between micro- and mesoscales by developing multiscale simulation techniques:
    Free-radical polymerization is an important and well-established process for the production of polyethylene. The reaction mechanism, the dynamical properties, and rate constants play significant role for free-radical polymerization. Propagation is the main reaction to increase chain length, in which long chain radical add to unsaturated bonds of the monomers. The chain-length dependence of the propagation rate coefficient for the free-radical polymerization is investigated on an ab initio basis. Moreover, we can also take into account the macroscopic phase behavior of the materials. We are trying to combine molecular dynamics (MD) and Monte Carlo (MC) to obtain the behavior of the chain propagation process. This can lead to better insight and optimization of the current production process.

Email: huahua1027000@hotmail.com