Chemistry in the Introductory Course

Our introductory course is the standard general chemistry course with laboratory. There are four areas in which we have gained experience in the introduction of computational chemistry. But before we get into those areas, we have a word of caution. Wc initially tried to teach some of the following 

We use Stella to model simple zero-, first-, and second-order reactions of the type A products. We also have used other modelsi - to illustrate simple principles of chemical equilibrium as well as consecutive reactions such as shown in this scheme. 

The Graph Pad and the Table Pad have self evident meanings. These two pads (i.e., windows) can be used to explore the variation in concentration of reactant or product in more detail than is available in the Diagram window. (Some dynamic processes can be modeled in the Diagram window, such as watching the depletion of the stock of A as a function of time.) 

The numerical methods that are available in Stella are Euler s method, Runge-Kutta second order, or Runge-Kutta fourth order. One of the menu items allows the user to specify the length of simulation time, as well as the time increment dt, and the type of numerical method that is to be employed. 

We have found that Stella is an effective tool to teach introductory kinetics and equilibrium concepts. Although it is true that all of this could be done in a spreadsheet or an equation solver, we believe that the presence of the Diagram window provides a strong visual connection between the model that is built and the mathematics behind the model. This example illustrates a realistic simulation of a real chemical phenomenon, of the sort recommended by Atkins.  

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