A Simple Molecular Dynamics Lab to Calculate Viscosity as a Function of Temperature

Autor/inn/en	Eckler, Logan H.; Nee, Matthew J.
Titel	A Simple Molecular Dynamics Lab to Calculate Viscosity as a Function of Temperature
Quelle	In: Journal of Chemical Education, 93 (2016) 5, S.927-931 (5 Seiten)Infoseite zur Zeitschrift PDF als Volltext Verfügbarkeit
Sprache	englisch
Dokumenttyp	gedruckt; online; Zeitschriftenaufsatz
ISSN	0021-9584
DOI	10.1021/acs.jchemed.5b00587
Schlagwörter	Molecular Structure; Computation; Measurement Techniques; Undergraduate Students; Chemistry; Laboratory Experiments; Computer Simulation; Courseware; Teaching Methods; Kentucky + Suchen Sie Ihr Suchwort? Messtechnik; Chemie; Laboratory work; Laborarbeit; Computergrafik; Computersimulation; Lernsoftware; Teaching method; Lehrmethode; Unterrichtsmethode
Abstract	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. (As Provided).
Anmerkungen	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
Erfasst von	ERIC (Education Resources Information Center), Washington, DC
Update	2020/1/01