化学动力学过程模拟软件的开发

采用Borland C Builder 6.0可视化编程环境和基于面向对象的C 语言开发动力学模拟软件。该软件中对微分方程组的求解采用四阶龙格-库塔法。该软件适用于模拟各种化学动力学过程,用户可以根据不同情况设置复杂反应的任意步骤及其基元反应、相应反应速率常数及各物种的初始浓度和反应时间等。软件根据用户设定的参数自动计算出参与反应过程中各物种的浓度变化,同时提供Excel输出功能和绘图功能,可以直观地看到反应的动力学曲线。该软件不需要其他应用软件支持,可以在Windows 98/Me/2000/XP/2003下直接运行。程序涉及到的算法,需要较复杂的数据结构,程序采用C 语言提供的标准模板库,简化了程序设计并提高了运行效率。该软件模拟了一个包含平行-连串反应的化学动力学过程,运行速度较快,并得到精确的计算结果。

Development of chemistry kinetics process simulation software

The kinetics simulation software is developed by visual programming environment,Borland C Builder 6.0 and the ob- ject-oriented language,C .Four-order-Runge-Kutta method is used to compute the differential equations.It can be applied to simu- late chemical kinetics process.Users can set up variables of any complicated reaction including the elementary steps and parameters such as corresponding rate constant,initial concentration and reaction time.The concentration profile of each species will be calculated at the given parameters.In addition,the result can transter to Excel as well as make the graph to present concentration profiles of react- ants.The software can be run independently and stably based on Windows 98/ME/2000/XP/2003.Due to the complicated data struc- tures in the algorithm,the software adopts Standard Template Library in C Language,which can predigest the design and improve the processing effeciency.A chemical kinetic process consisting of consecutive-parallel reaction is simulated,and the result is calculat- ed quickly and accurately.