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  Home > JCE Print > Journal of Chemical Education > Issues > 2006  > January  >
In the Classroom
Molecular Modeling Exercises and Experiments
Molecular Dynamics Simulations of Chemical Reactions for Use in Education
Qian Xie and Robert Tinker
The Concord Consortium, Concord, MA 01742
Cover
January 2006
Vol. 83 No. 1
p. 77
Abstract
This paper reports a method of simulating chemical reaction kinetics by adding rule-based elementary reactions to a classical molecular dynamics simulation. The method can reproduce many important thermodynamic properties of chemical reactions, and can be used to build interactive software that runs on typical personal computers. Its capacity has many potential applications for learning the core ideas of chemistry.
More Information
*  Citation
 Xie, Qian; Tinker, Robert. J. Chem. Educ. 2006 83 77.
*  Keywords
 Chemical Education Research; Computer-Based Learning; Molecular Mechanics / Dynamics; Molecular Modeling
*  History
 Created:
Last Updated:		 12/1/2005
12/7/2005
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