3D Printed Potential and Free Energy Surfaces for Teaching Fundamental Concepts in Physical Chemistry
3D Printed Potential and Free Energy Surfaces for Teaching Fundamental Concepts in Physical Chemistry
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DOI：
10.1021/acs.jchemed.5b00409
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发表时间：
2015-12-01
影响因子：
3
通讯作者：
Varganov, Sergey A.
中科院分区：
文献类型：
--
作者：
Kaliakin, Danil S.;Zaari, Ryan R.;Varganov, Sergey A.
教授势能面、过渡态和反应路径等基本物理化学概念是一项具有挑战性的任务。传统上使用的过于简化的势能和自由能表面的二维表示使这项任务变得更加困难，并且经常让学生感到困惑。我们展示了如何通过使用 3D 打印技术创建表面模型，将这种 2D 表示扩展到更真实的势能和自由能表面。打印的模型包括使用量子化学方法计算的氢交换反应和 1-氟-2-甲基丙烯中甲基旋转的势能表面。我们还提出了根据两个变量的分析函数创建的几个模型表面。这些模型包括蛋白质折叠的自由能表面、线性三原子分子和表面吸附的势能表面，以及简单的双极小值、四极小值和抛物线表面。我们讨论如何使用这些 3D 模型来教授不同的化学动力学、动力学和振动光谱概念，包括势能表面、过渡态、最小能量反应路径、反应轨迹、谐波频率和非谐性。
Teaching fundamental physical chemistry concepts such as the potential energy surface, transition state, and reaction path is a challenging task. The traditionally used oversimplified 2D representation of potential and free energy surfaces makes this task even more difficult and often confuses students. We show how this 2D representation can be expanded to more realistic potential and free energy surfaces by creating surface models using 3D printing technology. The printed models include potential energy surfaces for the hydrogen exchange reaction and for rotations of methyl groups in 1-fluoro-2-methylpropene calculated using quantum chemical methods. We also present several model surfaces created from analytical functions of two variables. These models include a free energy surface for protein folding, and potential energy surfaces for a linear triatomic molecule and surface adsorption, as well as simple double minimum, quadruple minimum, and parabolic surfaces. We discuss how these 3D models can be used in teaching different chemical kinetics, dynamics, and vibrational spectroscopy concepts including the potential energy surface, transition state, minimum energy reaction path, reaction trajectory, harmonic frequency, and anharmonicity.