形态分布计算软件的设计及在大学化学教学中的应用  

Design of Species Distribution Calculation Software and its Application in College Chemistry Teaching

作　　者：周丹娜[1] 徐晶[2] 徐德华[2] 

机构地区：[1]中国地质大学(武汉)材料与化学学院,武汉430074 [2]武汉大学资源与环境科学学院,武汉430079

出　　处：《化学教育》2014年第18期48-51,共4页Chinese Journal of Chemical Education

基　　金：国家自然科学基金资助项目(41103066)

摘　　要：介绍了一种简单的配位平衡体系形态分布计算程序的设计方法,给出了程序中拟牛顿法解方程组的算法,并以铁（Ⅲ）-草酸盐配合物体系作为实际例子,给出了该程序计算所得的铁（Ⅲ）-革酸盐主要配离子形态的分布系数曲线.该软件设计有利于学习“大学化学”课程中复杂的配位平衡计算原理与方法,也为涉及到配合物平衡体系的化学研究提供帮助.In this work, a design method of calculation program for the simple system of coordination equilibrium was introduced. The quasi-Newton algorithm method was used to solve the equations for the program. The examples of iron （Ⅲ）-oxalate system were calculated with this program. The calculated results of iron （Ⅲ）-oxalate species were presented as the curves of specie distribution coefficient versus pH, initial total concentration of iron or oxalate ions. The software design is conducive to learning the basic theory and method of calculation for the complicated coordination systems in the course of college chemistry. Moreover this software also provides help in research works involving chemical equilibrium system of complexes.

关 键 词：形态分布 分布系数 计算程序 配位平衡 

分 类 号：G642[文化科学—高等教育学] TQ015-4[文化科学—教育学]