文献类型：期刊文献

中文题名：一水氯化镁热分解反应的热力学计算——一水氯化镁热分解为无水氯化镁和水

英文题名：Calculation of Thermolysis Reaction of MgCl_2·H_2O

作者：汪瑾[1];宋兴福[2];陆强[1];刘够生[2];于建国[2]

机构：[1]华东理工大学联合反应工程国家重点实验室;[2]华东理工大学资源与环境工程学院,上海市200237

年份：2001

卷号：30

期号：5

起止页码：12

中文期刊名：海湖盐与化工

外文期刊名：Sea-Lake Salt and Chemical Industry

语种：中文

中文关键词：氯化镁;热分解反应;热力学;从头算法;线性回归分析

外文关键词：Magnesium chloride;Thermolysis;Thermodynamic properties;ab initio; Linear regression analysis

摘要：一水氯化镁热分解反应是一个复杂的过程 ,其中存在很多的化学反应。本文对一水氯化镁分解为无水氯化镁和水的过程进行了理论计算。利用量子化学的从头算法 ,在 6-3 1G(d)基组上 ,对反应过程进行了全优化 ,计算了在 2 98K～ 80 0K温度范围内的等压热容、熵、自由能等热力学数据 ,并通过一元二次项线性回归 ,找出了它们与温度变化的关系式 ,并对结果进行了讨论。
The thermolysis process of MgCl 2·H 2O is a complicated one due to many chemical reactions existing in this process. The thermolysis reaction leading to products of anhydrate magnesium chloride and water was studied in this paper by means of quantum chemistry at HF/6-31G(d) basis set. The thermodynamic properties such as heat capacities,entropies and free enthalpies at temperature 298K-800K were calculated. Results were handled with linear regression analysis, several well-fit equations were obtained. The results were discussed in detail.