数学软件Mathematica在化学反应工程中的应用

The applications of Mathematica in chemical reaction engineering

化学反应工程中会遇到大量复杂的数学模型求解和数学模型参数估值问题,以往依靠手工或编写计算机程序计算。本文采用数学软件Mathematica求解了若干化学反应工程中的数学问题,例如用FindRoot命令求取非理想反应器的轴向扩散模型中彼克列(Pe)准数,NonLinearFit命令进行反应动力学模型中的参数估值,符号计算和数值计算求反应器模拟中的定积分和微分方程的解。求解过程表明Mathematica强大的计算功能可以避免编程工作,且具有可视和图形化的特点。是求解化学反应工程中的数学问题的先进工具。

Mathematica is a mathematical software specially designed for scientific calculation. It can solve an amount of complicated computing without complex programming. Mathematica has not only powerful computing abilities but also numeric-visual function, which largely facilitate the analysis and the evaluation on the computing results. There are many mathematical models in chemical reaction engineering which were solved by miscellaneously algorithm language programming, and by Mathematica can be solved more efficiently and simply. This paper mainly discussed the advantage of solving some problem in chemical reaction engineering by Mathematica software ,such as obtaining Peclet number in the axial diffusion model of non-ideality reactors, estimating kinetic parameter, solving differential equations and integral, et al.