33.コンピューターを用いた炭素ガス化反応の分子的シミュレーション

抄録

A new modeling method is proposed as an approach to the simulation of carbon gasification. This method can simulate carbon gasification by removing edge carbon atoms of carbon crystallite model according to given reaction probability. As a result of simulation, gasification reactivity was found to be essentially independent of crystallite shape, but depend on crystallite size. Good agreement was obtained between model predictions and experimental data for several kinds of carbons.