August 2016/Graphene
From charlesreid1
Notes
Monday August 1
If graphene as is isn't working... change the approach. Don't give up on Graphene.
Come up with a few ideas - ways of visualizing
Pick the simplest and go from there
After: go to literature, search out reaction pathways and mechanisms, verify your findings/visualization methods
A word on data vs. simulation: only visualizing simulation data - can't draw real conclusions, and only stating what the model assumptions imply. Like a thought experiment, incorrect assumptions lead to incorrect results.
With Graphene... what is it we're really trying to see? We're trying to understand a mechanism, which is like a giant Rube Goldberg machine, and how given inputs and a given starting state will create a chemical cascade into the output products.
Q: to understand a mechanism... what is it we're trying to understand? Why can't we just print out everything we're interested in, and parse through the numbers ourselves?
Because it's complicated and nonlinear and stiff and extremely sensitive to small variations.
Q: okay, let's say we're dealing with a simpler reaction: for example, ammonia synthesis. Let's consider the Haber Process, in particular:
$ N_2 + 3 H_2 (g) \leftrightarrow 2 NH_3 $
What makes this reaction easier to "understand"?