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Overview

Overview

The research in our group is focused on developing methods and computer based tools by combining advanced informatics and hardware with domain knowledge of chemistry and chemical engineering. Our recent efforts have been focused to methodology development of reactive molecular dynamics (ReaxFF MD), including GPU parallel computing and automated chemical reaction analysis. We created the first GPU enabled code (GMD-Reax) for ReaxFF MD, and we created the first code (VARxMD) for systematic reaction analysis of ReaxFF MD somulation trajecory. Applications of the two codes have been in large scale simulation of pyrorlysis of coal, biomass and polymer, and in combustion hidrocarbon fuels, which help in revaling the complex reaction pathways that are hardly accessible by other methods. Our group has a close link with groups of Prof. Jinghai Li. We are also working on Web based information systems on chemistry and bioinformatics.

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