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Molecular Dynamics Simulation of the Formation of Micelles. Intermolecular forces play a critical role in many aspects of chemistry. With the commercial availability of programs capable of performing molecular dynamics simulations (MDSs) students can investigate and visualize the effects of these forces. The three overlapping images on the cover were taken as snapshots in time obtained from an MDS (the most faded image is early in the process and the darkest is the end result). This simulation exhibits the formation of micelles obtained when a model surfactant (heptanoate ion shown as space filling) interacts with a water/hexane mixture (shown as ball-and-spoke). The time-sensitive simulation shows the polar heads of several surfactant molecules interact with water regions and the tails of the surfactant extend into the nonpolar region of the simulation cell. The article by Burkholder, Purser, and Cole presents a series of MSD experiments to help students from general chemistry to advanced courses visualize the effects of intermolecular forces.
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