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Tao Cheng1, Andrés Jaramillo-Botero, William A Goddard
1School of Chemistry and Chemical Engineering, Shanghai Jiao Tong University , Shanghai 200240, China.
我们开发了自适应式加速反应FF反应动力学 (aARRDyn) 来加快燃烧的模拟. 这种方法显著降低了计算成本,同时在广泛的温度范围内准确预测了反应动力学和反应机制.
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