[CPMD-list] Simulation of Chemical reaction

[Hua Bao]

Dear CPMD-user,

I am trying to simulate a chemical reaction between iron surface and a 
liquid organic chemical. Our goal is to know at what condition 
(temperature pressure) will this reaction happen. I am completely new to 
this area. Therefore I want you ask some basic question about this 
simulation,

1. How can I set up this model? I am considering a 2D periodic 
structure.  Then, to simulate such a reaction, how many layers of iron 
atoms and how many organic atoms are needed?

2. For molecules, how to set up the initial positions of them?

Thanks,
Hua Bao