Computer Modeling Experiments in the Physical Chemistry Laboratory

越来越多的出版物利用现代分子建模方法来补充和领导化学和化学工程以及材料、生物、医药等领域的实验研究。和环境科学。然而，学生们仍然很少接触到现代量子方法的应用。对于化学和化学工程专业的学生来说都是如此，一些经常提供此类实验的实验室并没有使用先进的计算机模拟来计算特定的性质，如生成热、熵和振动光谱，然后将这些应用于确定反应性质。快速浏览一下物理化学实验课的教科书，就会很快说明这一点。此外，很少有实验室课程同时涵盖经典机械(分子力学和动力学)和量子力学分子轨道方法。两者都是常用的，这取决于系统的大小和所研究的属性类型。这项建议为密歇根科技大学的P-Chem实验室配备现代图形和计算硬件和软件，是解决这一问题的重要一步。建议的硬件和软件与该领域的研究人员使用的类似。它将使学生接触到文献中遇到的方法和命名法。学生将获得足够的经验，不仅知道如何应用这些方法，而且了解计算方法的优点和缺点，它们可以可靠地应用在哪里，以及应用量子化学领域的发展方向。特别相关的是，这个P-Chem实验室是全国最大的实验室之一，大约有150到200名化学专业的注册学生。化学工程、生物化学、材料科学和环境科学。

An increasing number of publications utilize modern molecular modeling methods to supplement and lead experimental studies in the areas of chemistry and chemical engineering as well as the materials, biological, medicinal. and environmental sciences. Yet students still receive little exposure to the application of modern quantum approaches. This is true for both chemistry and chemical engineering students, Some of the laboratories which often do offer such experiments do not use advanced computer simulations for calculating specific properties such as heats of formation, entropies and vibrational spectra and then applying these to determining reaction properties. A quick scan of text books for physical chemistry laboratory courses will quickly illustrate this fact. Additionally, few laboratory courses cover both classical mechanical (molecular mechanics and dynamics and quantum mechanical MO methods. Both are commonly used, depending on the size of the system and type of properties studied. This proposal to equip the P-Chem laboratory at Michigan Technological University with modern graphical and computational hardware and software is an important step to remedy this problem. The proposed hardware and software are similar to that used by researchers in the field. It will expose the students to the methods and nomenclature encountered in the literature. The students will gain enough experience to not only know how to apply the methods, but to understand the strengths and weaknesses of the computational methods, where they can be reliably applied, and where the field of applied quantum chemistry is moving. Particularly relevant is that this P-Chem lab is one of the largest in the country with approximately 150 to 200 enrolled students in chemistry. chemical engineering biochemistry, materials science and environmental science.