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Simulation of kinetics

Pupils can use haptic simulations in the form of stochastic board games to gain access to the reaction order. Using computational thinking methods, they can then create computer simulations of chemical kinetics based on the games. The video shows a simulation of the game for the 1st order.

 

Code of this simulation for TigerJython

 

Simulation of the Arrhenius equation

Two factors must come together for a reaction to take place. The molecules must collide and the collision must contain sufficient energy to overcome the activation energy. The probability of overcoming the activation energy can be simulated stochastically using a probability that also includes the temperature. This provides access to the Arrhenius equation.

 

https://doi.org/10.1021/acs.jchemed.0c00081

 

Le Chatelier-Brown effect

In a stochastic board game, the equilibrium state for the equilibrium A⇔B is established. This is converted into a computer simulation, which can also be used to investigate large systems. In the example below, after 100,000 steps, a certain number of spaces on the board are blocked, thus reducing the volume of the system. As a result, a new state of equilibrium is reached.

 

https://doi.org/10.1021/acs.jchemed.2c00203