Mechanism-Based Kinetics Simulator
With this web page you can simulate the kinetics of a reaction based on its mechanism.
The idea is to:
In addition, you can graph many different relationships related to the reaction either for one species or for the whole set, including:
- [X], ln[X], 1/[X], or d[X]/dt vs. time, and
- d[X]/dt vs. time, [X], or [X]2
Questions to consider include:
You can either select from a predefined mechanism or write your own.
At a minimum, indicate "<==>" for reversible steps
and "--->" for irreversible steps. Clicking on 'check' will
fill in the rest of the needed values, at least with default values.
Blanks ARE important and represent the end of a formula.
So if you mean "Fe+2 + V+2" don't write "Fe+2+V+2".
The program isn't THAT smart!
Note that rate constants (kn and k-n) should be
between 0 and 1 here, as 'dt' is 1 second for this simulation, and larger numbers
will result in too fast of a reaction. To indicate that a concentration should
remain constant, add "(constant)" immediately after its value.
- How do the individual concentrations change over the course of the reaction? Which ones rise and which ones fall? Which ones start small, rise, then fall again?
- Are the individual changes in concentration (d[X]/dt) related? How so? Are these exact, or only approximate correlations? Why would that be?
- Is there a rate "constant" for the reaction? If so, how would you get its value?
Enjoy! - Bob Hanson