Kinetic parameter distribution Monte Carlo simulations

We assume the two kinetic parameters and the tray efficiency have a correlated multivariate normal distribution. Fig. 2 shows their impact on the two outputs by the optimized policy, through Monte Carlo simulation. It can be seen that the risk of violating the purity specification is near 50%. 

The last section will concentrate on the lateral distribution of the respective metals in a surface alloy. We will exemplarily show how the atom distribution in a disordered surface alloy can be quantitatively characterized based on scanning tunnehng microscopic (STM) data and how such a distribution can be predicted by Monte Carlo (MC) simulations. This will include the description of a simplified pairwise interaction model and how the energy parameters for such a model can be derived from both experiments and ab initio calculations. We will show that even a very basic energy model is capable of accurately predicting the atom distribution in a surface alloy via the MC simulations. The MC simulations also allow prediction of the (hypothetic) surface structure at temperatures where sluggish kinetics suppresses reorganization of the atoms in an experiment A key parameter to be derived from such simulations is the temperature of the order-disorder transition of the respective system. 

---