Dresden 2011 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 19: Poster: Interfaces and Thin Films
CPP 19.24: Poster
Dienstag, 15. März 2011, 18:00–20:00, P2
The determination of intrinsic interfacial molecules — •Sofia Kantorovich1,2, Marcello Sega1, and Pal Jedlovszky3 — 1ICP, Universität Stuttgart, Pfaffenwaldring 27, 70569 Stuttgart Germany — 2USU, Lenin av. 51, Ekaterinburg, 620000 Russia — 3EKF Department of Chemistry, H-3300 Eger, Leanyka u. 6, Hungary
The identification of molecules or atoms belonging to an interface has been a task of primary importance in many fields, from the case of single molecules to that of liquid-vapor and liquid-liquid interfaces. In the work of Jorge et al. [M. Jorge et al., J. Phys. Chem. C 2010] a comparative analysis showed that the ITIM algorithm [L.B. Partay et al., J. Comput. Chem. 2008], based on a ray-tracing approach, is nowadays the best compromise between speed and accuracy. All the method investigated share the drawback of being primarily developed for the analysis of planar-like liquid-liquid or liquid-vapor interfaces. Here we adopt the concept of weighted alpha-shapes as a tool for identifying interfacial molecules between different phases, independently on the geometry of the interface. We investigate the applicability and computational performances of this approach, and the possibility of its implementation in periodic boundary conditions. Examples of molecular systems with different geometry (planar, spherical and cylindrical) are shown, and in the case of planar interfaces, we provide comparison to the ITIM method. This findings of the study might be used to analyze the interfaces and interfacial properties of systems of physical, chemical and biological interest at different scales.