Using Molecular Dynamics Simulation To Reinforce Student Understanding of Intermolecular Forces

Phillip R. Burkholder and Gordon H. Purser
Department of Chemistry and Biochemistry, The University of Tulsa, Tulsa, OK 74014
Renee S. Cole
Department of Chemistry and Physics, University of Central Missouri, Warrensburg, MO 64093
J. Chem. Educ., 2008, 85 (8), p 1071
DOI: 10.1021/ed085p1071
Publication Date (Web): August 1, 2008
History, Education, and Documentation

Abstract

Intermolecular forces play an important role in many aspects of chemistry ranging from inorganic to biological chemistry. These forces dictate molecular conformation, species aggregation (including self-assembly), trends in solubility and boiling points, adsorption characteristics, viscosity, phase changes, surface tension, capillary action, vapor pressure, ion-pairing, and clathrate formation. Understanding these attractions is important for chemists; yet, visualizing these forces and developing a qualitative "feel" for them often can be very difficult for students. Furthermore, the topic of intermolecular forces can be found throughout all levels of chemical education, from general chemistry to advanced courses. Until recently, these interactions could be described only using static images or mathematical calculations. However, the recent development of widely-available, user-friendly software has provided a new tool for chemical educators to help students investigate and visualize intermolecular forces. This new tool is molecular dynamics simulation (MDS). MDS predicts the motion of chemical species based on the application of empirical rules and a physical analysis of the forces that act between the species. These motions can then be shown in vivid graphical form. This article presents a series of experiments that have been used in courses taught by the authors that can be incorporated readily into the curriculum at almost any high school, college, or university.

Keywords (Audience):

First-Year Undergraduate / General

Keywords (Domain):

Curriculum

Keywords (Feature):

Molecular Modeling Exercises and Experiments

Keywords (Pedagogy):

Computer-Based Learning

Keywords (Subject):

Computational Chemistry
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  • Received: August 03, 2009

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