An Introduction To Monte Carlo Simulations Of Surface Reactions
| dc.creator | Jansen, A. P. J. | |
| dc.date | 2003-03-03 | |
| dc.date.accessioned | 2026-07-07T02:49:59Z | |
| dc.date.available | 2026-07-07T02:49:59Z | |
| dc.description | These are lecture notes of a course that I gave to people doing research for their Ph.D. thesis in theoretical chemistry or spectroscopy. The course was given on December 9-13, 2002, in Han-sur-Lesse, Belgium. The lecture notes start with the lattice-gas model that is used to describe the reactions on a surface. I derive a Master Equation, which gives the evolution of this model. The Master Equation contains transition probabilities (or rate constants) for the reactions. I show how these transition probabilities can be obtained from quantum chemical calculations or from experiments. The Master Equation can be solved using several different Monte Carlo algorithms. I derive these algorithms, and show what their advantages and drawbacks are. I use a number of simple reaction systems to illustrate various possibilities that one has when modeling reactions on surfaces. Finally, I discuss more realistic systems to show what kind of kinetic phenomena can be studied with Monte Carlo simulations. | |
| dc.description | 4+97 pages, 28 figures | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0303028 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0303028 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/20965 | |
| dc.subject | Statistical Mechanics | |
| dc.title | An Introduction To Monte Carlo Simulations Of Surface Reactions | |
| dc.type | text |