用离散模型模拟多孔介质气固相反应过程的C++实现  

C++ program in discrete model of solid-gas reactions in porous material

作　　者：周志杰[1] 于广锁[1] 刘海峰 于遵宏[1] 

机构地区：[1]华东理工大学洁净煤技术研究所,上海200237

出　　处：《计算机与应用化学》2005年第1期16-22,共7页Computers and Applied Chemistry

基　　金：国家863计划(2003AA521020);上海市青年科技启明星计划资助(03QF14013)

摘　　要：多孔介质的气固相反应模拟可分为连续模型和离散模型。离散模型形式简单,不需要求解复杂的偏微分方程组,容易在计算机上实现。但通常离散模型计算量较大,对计算机的运算速度和存储量有一定要求。本文利用C++语言建立了模拟程序,利用C++语言的容器类型变量可以对向量数据进行灵活高效的处理。本文建立了离散网络类,封装了网络构成、网络标注及反应过程总网络变化的算法。该程序能够快速处理多种联接形式的二维或三维网络。利用该模型计算了化学反应控制的多孔介质气固相反应过程的反应速率与转化率的关系,与文献报道的实验结果趋势吻合。The porous material gas-solid reaction model can be divided into continuum models and discrete models. The latter has a fairly simple form and need not to solve complicated partial differential equations and is easily realized on computer. But discrete models always required to do large amount of computing, hence certain requirement in terms of computing speed as well as memory are also indispensable. Here we have built simulation programs in C++ language. Taking advantage of container variable in C++ language, we can treat the vector flexibly and efficiently. We have built a network class that encapsulates functions of network-generating, network-labeling, and network-changing during reaction. The program has capable of treating large discrete network of different kinds of link type in a comparatively high speed. We have simulated porous material gas-solid reaction in chemical controlled regime, the relationship between reaction rate and solid conversion matches experiment results reported in literature.

关 键 词：离散模型 气固相反应 多孔介质 

分 类 号：O642[理学—物理化学]