Computational Lab 4

This lab is due Apr 8th Friday at 11:59pm

This lab is a practice of using Nudged Elastic Band (NEB) to find activation energies (energy barriers, or barriers for short) of reactions.
Barriers can be used to calculate reaction rate through the Arrhenius equation.

We will use the ethylene polymerization reaction as an example to show how NEB can be used to find energy barriers, determine rate limiting steps and compare catalysts.
It's worth noting that in real life, this reaction is done with a radical initializer and a homogeneous Ni based catalyst.
We will, however, investigate how a heterogeneous catalyst such as the Au111 slab would perform.
We will only look at the first two steps of the polymerization reaction.
create your lab4 directory in your home directory.
This lab contains 4 parts but part 2 depends on part 1 only and part 4 depends on part 3 only. Therefore, you can work on both steps of the reaction at the same time.
Part 1: Initial and finial image of step 1
Part 2: Making band for step 1
Part 3: Initial and final image of step 2
Part 4: Making band for step 2
Use your results from step 1 to 4 to answer these questions. Post your answers to a word document like Google Docs or Microsoft Word
Questions