(a) LEP: Variation of Energy Distribution with Temperature. Wolfram and Python
1. Vary temperature, T, and activation energy, E, to learn their effects on energy distribution curve. Specifically, vary the parameters between their maximum and minimum values (i.e., high T, low E; low T, low E; high T, high E; etc.) and write a few sentences describing what you find.
2. What should be the minimum temperature so that at least 50% molecules have energy greater than the activation energy you have chosen (e.g., 6 kcal/mol)?
(b) MATLAB Chemical Kinetics Simulations. Go to the Chapter 3 LEPs and choose LEP-Mol-Sim.Zip and carry out the following parameter variations. Before you run the simulation the first time, you will probably want to go through the tutorial.
1. For kf = kr = 1.0 Run the simulation when the number of A and B are
1. A = 20 B = 20 C = D = 0
2. A = 200 B = 200 C = D = 0
3. A = 2,000 B = 2,000 C = D = 0
4. A = 200 B = 2,000 C = D = 0
Is there any effect of the experiments (a)–(d) on the equilibrium concentration? What about the time taken to attain equilibrium?
What conclusions do you draw from your experiments?
2. For 100 A molecules and 100 B molecules, vary the specific reaction–rate constants k_f and k_r and describe the differences in trajectories you observe.
3. What happens when you set either kf or kr to zero?
4. Why are there fluctuations in the concentration trajectories? Why are they not smooth? What causes the size of the fluctuations to increase or decrease?
5. What do you observe when you increase the initial number of molecules? Can you explain your observations?
6. Do the reactions stop once equilibrium is reached?
7. Write a conclusion on what you found in experiments (i)–(vi).