Berlin 2012 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 35: Poster Session II (Polymeric biomolecular films; Nanostructures; Electronic structure; Spin-orbit interaction; Phase transitions; Surface chemical reactions; Heterogeneous catalysis; Particles and clusters; Surface magnetism; Electron and spin dynamics; Surface dynamics; Methods; Electronic structure theory; Functional molecules)

O 35.136: Poster

Dienstag, 27. März 2012, 18:15–21:45, Poster B

Nucleation Growth: Occupation Probability Field Ansatz as an Approximation of a Lattice Monte Carlo Simulation — •Tanja Mues and Andreas Heuer — Institut für Physikalische Chemie, Westfälische Wilhelms-Universität Münster

Molecular nucleation growth on surfaces was studied numerically with different simulation models on microscopic and macroscopic scale. The adaption of a macroscopic method without loss of accuracy is the topic of this work. Regarding the occupation probability of a site by a molecule as the key observable we can simulate nucleation growth on larger time and length scales as compared to a Lattice Monte Carlo (LMC) simulation. To prevent loss of information on macroscopic scale, we import three main parameters: the diffusion constant, the critical nucleus size and a nucleation pre-factor from our LMC simulation. By means of the cluster density and their radial distribution we compare the results of both methods and find very good agreement.