Using Computational Methods To Teach Chemical Principles
Implementation of a freely available molecular dynamics (MD) software program in a general chemistry class to assist students in learning the relationship among particle motion, macroscopic properties, and mathematical gas laws is described. In this activity, students acquire skills in data analysis while developing a deeper understanding of the origin of macroscopic physical properties of gases. The activity is easy to implement and does not require significant expertise in computational chemistry on the part of the instructor.
Bruce, Chrystal D., "Molecular Dynamics Simulations in First-Semester General Chemistry: Visualizing Gas Particle Motion and Making Connections to Mathematical Gas Law Relationships" (2019). 2019 Faculty Bibliography. 35.
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