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基于单因素微动力学理论,开发计算机算法生成了甲醇合成汽油和柴油工艺的复杂反应网络。算法采用布尔矩阵和特征向量表示烃类分子和碳正离子,并对反应网络中涉及到的所有链烃和环烃结构采用标准编码确保每一个烃类的数字代表形式不重复。进一步通过布尔矩阵的逻辑运算实现反应网络中所有的单元反应,而所有涉及在反应网络中的烃类物种都采用特征向量的形式储存,在算法中烃类的布尔矩阵形式和特征向量形式的相互转换有效的实现了反应网络的储存和拓展。由于甲醇合成汽油和柴油工艺反应网络涉及到上百万不同的烃类物种,为了在计算机中高效的实现反应网络,智能存储算法模块是整个算法中不可缺少的部分。
Based on the single-factor micro-dynamics theory, a computer algorithm was developed to develop a complex reaction network for methanol synthesis of gasoline and diesel. The algorithm uses Boolean matrices and eigenvectors to represent hydrocarbon molecules and carbocations, and standard coding of all chain and cyclic hydrocarbon structures involved in the reaction network ensures that the digital representation of each hydrocarbon does not overlap. Further, all the unit reactions in the reaction network are realized by the logical operation of the Boolean matrix, and all the hydrocarbon species involved in the reaction network are stored in the form of eigenvectors. In the algorithm, the Boolean matrix form and the eigen vector form The conversion effectively enables the storage and expansion of the reaction network. Due to millions of different hydrocarbon species involved in the methanol synthesis gasoline and diesel process reaction network, the intelligent storage algorithm module is an indispensable part of the algorithm in order to efficiently realize the reaction network in a computer.