Introducing Quantum Chemistry in Chemical Engineering Curriculum
Introducing Quantum Chemistry in Chemical Engineering Curriculum
复制标题
在化学工程课程中引入量子化学
DOI：
10.1021/acs.jchemed.8b00422
复制
发表时间：
2018
影响因子：
3
通讯作者：
B. Dlugogorski
中科院分区：
文献类型：
--
作者：
M. Altarawneh;B. Dlugogorski
由于量子化学在化学工业中的广泛且不断增长的战略应用，向化学工程专业的学生介绍在反应器设计和热化学函数推导中部署分子建模的说明性案例研究非常重要。在这里，我们演示了如何在化学反应工程的单元内实施量子化学计算，以获得通常在实验室课程中测量的属性，即反应速率常数、反应物的转化率和停留时间。量子化学和化学反应工程之间的严格耦合有望鼓励学生欣赏分子计算在新材料的过程建模和设计中的准确性和实用性。
Due to the wide and the ever-increasing strategic applications of quantum chemistry in chemical industries, it is important to introduce chemical engineering students to illustrative case studies that deploy molecular modeling in the design of reactors and derivation of thermochemical functions. Herein, we demonstrate how quantum chemical calculations can be implemented within a unit on the chemical reaction engineering to obtain properties that are typically measured in the laboratory classes, namely, reaction rate constants, fractional conversion of reactants, and residence time. A rigorous coupling between quantum chemistry and chemical reaction engineering is expected to encourage students to appreciate the accuracy and the practicality of molecular calculations in process modeling and design of novel materials.
影响因子：
5.5
作者：
Erba, A.;Baima, J.;Dovesi, R.
通讯作者：
Dovesi, R.
影响因子：
4.4
作者：
Green, Timothy F. G.;Yates, Jonathan R.
通讯作者：
Yates, Jonathan R.