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Chemistry Developments

Coming Soon: Modeler 1.2, with chemistry capacity, will be released to the public May 1, 2003.

To include chemical reactions in atomic-scale simulations, we have devised a semi-empirical model based on molecular dynamics and collision theory that accurately illustrates structural and energy changes in reactions.

The first reaction that we have prototyped is a free radical substitution. Using this type of reaction, we have built teaching models that deliver such key concepts as reversibility of reactions, catalysis, chemical equilibria, and energy release.

The model has been integrated into the Concord Modeling Workbench software, which has an authoring interface for building activities. We have added a graphing environment that allows an author to embed graphs on a page with the models from which they receive data. The Concord M.W. now also includes ways to examine, save and exchange computed runs.

The following is an example of a saved model.

Demo Chemistry Movie

The model demonstrates the relationship between macroscopic reaction rates and the atomic-scale picture, and therefore can be used to support student learning of molecular visualizations and chemical equations.

This collection of tools represents an important innovation: a system that allows students to learn about chemical thermodynamics through exploration and reflection using accurate, fast molecular dynamics models that include chemical reactions. Many emergent chemical phenomena that introductory students have had to take on faith can now be discovered by exploring this model.

See also Chemistry Lessons



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This material is based upon work supported by the National Science Foundation under Grant No. EIA-0219345. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.


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