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ERIC Number: EJ1101513
Record Type: Journal
Publication Date: 2016-May
Pages: 5
Abstractor: As Provided
Reference Count: 32
ISBN: N/A
ISSN: ISSN-0021-9584
A Simple Molecular Dynamics Lab to Calculate Viscosity as a Function of Temperature
Eckler, Logan H.; Nee, Matthew J.
Journal of Chemical Education, v93 n5 p927-931 May 2016
A simple molecular dynamics experiment is described to demonstrate transport properties for the undergraduate physical chemistry laboratory. The AMBER package is used to monitor self-diffusion in "n"-hexane. Scripts (available in the Supporting Information) make the process considerably easier for students, allowing them to focus on the simulations and their meaning. Mean-squared displacements are determined as a function of simulation time for 250 ps in a small simulation box at a variety of temperatures. From these, the Einstein-Smoluchowski and Stokes-Einstein relationships are used to determine the viscosity, which can be directly compared to literature values. The needed trajectories can be calculated in less than 1 h and analyzed in a second hour, leaving a third hour for further explorations as appropriate.
Division of Chemical Education, Inc and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc
Publication Type: Journal Articles; Reports - Descriptive
Education Level: Higher Education; Postsecondary Education
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A
Identifiers - Location: Kentucky