Visual Verification and Analysis of Cluster Detection for Molecular Dynamics

A current research topic in molecular thermodynamics is the condensation of vapor to liquid and the investigation of this process at the molecular level. Condensation is found in many physical phenomena, e.g. the formation of atmospheric clouds or the processes inside steam turbines, where a detailed knowledge of the dynamics of condensation processes will help to optimize energy efficiency and avoid problems with droplets of macroscopic size. The key properties of these processes are the nucleation rate and the critical cluster size. For the calculation of these properties it is essential to make use of a meaningful definition of molecular clusters, which currently is a not completely resolved issue. In this paper a framework capable of interactively visualizing molecular datasets of such nucleation simulations is presented, with an emphasis on the detected molecular clusters. To check the quality of the results of the cluster detection, our framework introduces the concept of flow gr...

• Type: Conference
• Year: 2007
• Where: VIS
• Authors: Sebastian Grottel, Guido Reina, Jadran Vrabec, Thomas Ertl
• Keywords: Cluster Detection Algorithms, IEEE Visualization, Molecular Cluster Detection, Potential Cluster Evolution, VIS 2007, Visualization