Molecular-Based Simulation of Feedstock Properties for Complex Reaction System
作者： Ouyang , Jiang , Bao , Wenjun , Weng
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摘要: 复杂反应系统的动力学与由集中于深催化的裂开的模拟和结构的面向的 Lumping (两重棉包线) 处理的蒙特卡罗的联合方法在分子的水平上被学习，模型参数借助于一个两重棉包线单位的平淡的分析数据被优化。一个模型被建立与蒙特卡罗模拟转变象两重棉包线那样的复杂反应系统的化工物品到 1000-10000 伪分子，每个分子被 19 个属性表示。模型模拟的结果证明这些伪分子反映了化工物品的特征很好，他们的平均性质与植物数据给了一个好协议。
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