计算模拟在化学热力学、动力学教学实践中的应用——以甲醛解离反应为例

doi:10.3866/PKU.DXHX201911052

Abstract

Abstract:

Chemical thermodynamics and kinetics are the important contents in the course of inorganic chemistry and physical chemistry, but this part of knowledge is difficult to understand. We tried to integrate the computational simulation with the knowledge of chemical thermodynamics and dynamics in order to help students understand the knowledge. In the class, we demonstrated students with the chemical thermodynamics and kinetics process of formaldehyde dissociation reaction, so as to make the abstract knowledge intuitive and visual. According to the students' feedback, we found that the enthusiasm and participation of the students in the subsequent class have been greatly improved.

Key words: Teaching reform, Quantum chemistry, Inorganic chemistry, Physical chemistry, Potential energy surface, Reaction rate constant

Guanghui Chen, Wangqiang Lin, Kun Jiang. Application of Computational Simulation in the Teaching Practice of Chemical Thermodynamics and Dynamics: Taking Isomerization and Dissociation of Formaldehyde as an Example[J].University Chemistry, 2020, 35(12): 143-149.

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References 19

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	E_sp/Ha	G_T/Ha	G/Ha	G/(kJ∙mol⁻¹)	∆G/(kJ∙mol⁻¹)
HCHO	−114.509	0.00581	−114.503	−300626.840	−30.89
H₂	−1.169	−0.00134	−1.171	−3074.026
CO	−113.330	−0.0141	−113.344	−297583.707

t	y	k₂/s⁻¹	T₂/K	T₂/℃
10 min	0.9	3.84 × 10⁻³	1176	903
10 min	0.99	7.68 × 10⁻³	1199	926
1 h	0.9	6.40 × 10⁻⁴	1120	847
1 h	0.99	1.28 × 10⁻³	1141	868
24 h	0.9	2.67 × 10⁻⁵	1033	760
24 h	0.99	5.33 × 10⁻⁵	1050	777

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Application of Computational Simulation in the Teaching Practice of Chemical Thermodynamics and Dynamics: Taking Isomerization and Dissociation of Formaldehyde as an Example

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