微观混合与快速反应过程的模型及模拟（Ⅱ）　数值解法与模拟结果  

THE MODEL AND SIMULATION FOR MICROMIXING AND FAST CHEMICAL REACTION(Ⅱ) Nnmerical Technique and Simulation Results

作　　者：李希[1] 陈甘棠[1] 

机构地区：[1]浙江大学化工系

出　　处：《计算机与应用化学》1994年第4期253-257,共5页Computers and Applied Chemistry

基　　金：国家自然科学基金;中国石化总公司基础研究基金

摘　　要：本文用有限元正交配置法求解简化后的微观混合与竞争串联反应过程的数学模型。空间区域划分为３个子域，每个子域内部用正交多项式插值逼近，子域之间用样条连结，问题最终化为以节点函数值为未知量的常微分方程组求解。计算给出了不同时刻片状微元上的浓度分析、收率Ｘｓ与无量纲数Ｄａ，ＣＡＥ的关系。最后对半分批反应器（ＳＢＲ）和连续流动反应器（ＣＳＴＲ）进行了模拟。结果表明，微观混合与快速反应之间的作用可用Ｄａｍｋｏｈｌｅｒ数代表，ＣＳＴＲ比ＳＢＲ更有利于副反应，模型能够正确地模拟微观混合对快速反应过程的影响。In this paper, the orthogonal spline collocation method was applied to solve the simplified model for micromixing and fast chemical reaction. The space domain was divided into three subregion, the unknown in each is approximated by orthogonal polynomial. The partial differential equation is discretized into a set of ordinary differential equations. Concentration profile and relation between the yield Xs and dimensionless numbers Da, CAE were calculated. The behavior of semibatch and continuous stirred tank reactors were simulated. It is shown that the effect of micromixing on fast reactions can be represented by the Damkohler number Da. The yield in CSTR is always higher than that in SBR; Model is capable of predicting the effect of micromixing on fast chemical reactions.

关 键 词：微观混合 快速反应 正交配置法 

分 类 号：O242.1[理学—计算数学]