2014-11-15 00:02 浏览：
Theoretical approaches to energy sustainability: molecular engineering of combustion mechanisms and solar cells
报告人： 郑绍辉博士 （华盛顿大学化工系）
The researches on combustion mechanisms of fuel and invention of new solar cells are two very important categories for energy sustainability. Nowadays computational modeling, classical/quantum software developments, and evolution of computer hardware have made it feasible to theoretically explore the cutting-edge challenges in these fields. (1) A major challenge of common process for modeling combustion mechanisms is the substantial amount of human input required to generate the mechanism and reduce it. We use AIMD (ab initio molecular dynamics) in conjunction with new “enhanced sampling” methods and newly developed generic reaction coordinates to explore all possible reaction channels in combustion. Combining with graph theory and Google page rank algorithm,we have successfully applied this method to study methanol oxidation and ethylene combustion mechanisms. (2) Organic photovoltaic (OPV) material could be one of the most promising next generation solar devices because of its low cost, easy large-scale production, and flexibility. However, the power conversion efficiency (PCE) of OPV is still too low for commercial application. We utilize DFT and TD-DFT to show how we can obtain different PCE parameters by engineering the deposition orders and orientations of donors and acceptors in boron subphthalocyanine chloride (subPC)/C60 and copper phthalocyanine (CuPC)/C60.