文献类型：期刊文献

中文题名：羟基乙酸合成反应的热力学计算机模拟

英文题名：Computational simulation study on thermodynamics of glycolic acid synthesis

作者：赵颖[1];杨座国[1]

机构：[1]华东理工大学化工学院,上海200237

年份：2016

卷号：28

期号：1

起止页码：8

中文期刊名：化学研究与应用

外文期刊名：Chemical Research and Application

收录：CSTPCD;;北大核心:【北大核心2014】；CSCD:【CSCD_E2015_2016】；

语种：中文

中文关键词：羟基乙酸;分子模拟;密度泛函理论;热力学

外文关键词：Glycolic acid; computational simulation; density functional theory; thermodynamics

摘要：在实验基础上,采用密度泛函理论中的B3LYP方法,通过计算机模拟,研究了合成羟基乙酸的反应物与产物的结构。在此基础上对反应热力学进行了模拟计算,通过计算,优化了反应物与产物的几何构型与电子分布,并得到了羟基乙酸合成的主副反应的焓变、吉布斯自由能变以及反应平衡常数。模拟计算结果表明,主反应的焓变为-630KJ/mol,为放热反应,副反应的焓变为-580KJ/mol,为放热反应,主反应的标准吉布斯自由能变为-745KJ/mol,而副反应的吉布斯自由能为-558KJ/mol,该反应为不可逆反应。为羟基乙酸合成反应的热力学性质的计算为反应工艺条件的控制和热力学研究提供理论了指导。
On the basis of experiment,the structures of the reactants and products of synthesis of Glycolic acid was studied by using the B3 LYP method of density functional theory. Then the structures were optimized by computational analysis. The changes in reaction enthalpy,Gibbs free energy and equilibrium constant for the primary and side reaction were calculated and analyzed with the basic thermodynamic data obtained from vibration frequency analysis. The simulation results show that both the primary reaction process is exothermic and irreversible,the enthalpy change is-630 KJ/mol,the Gibbs free energy change is-745 KJ/mol. The side reaction process is exothermic and irreversible,the enthalpy change is-580 KJ/mol,the Gibbs free energy change is-558 KJ/mol. The computational studies on thermodynamics of Glycolic acid synthesis can provide the theoretical guidance to the reaction process condition control.