8th Liquid Matter Conference September 6-10, 2011 Wien, Austria ...

P4.52Fri 911:10-14:00Lamellae formation in dissipative particle dynamicssimulations: effect of periodicity and finite size of thesystemJiri Skvor 1 and Zbysek Posel 11 Faculty of Science, J. E. Purkinje University, Ceske mladeze 8, 400 96, Usti nad Labem,Czech RepublicWe present a computational study of lamellae formation in a system of diblock copolymers bymeans of the Dissipative Particle Dynamics simulation method. We study the influence of periodicboundary conditions and simulation box size and shape on the formation of lamellar structureand on the value of lamellar spacing in bulk. We have carried out 31 sets of simulations fordifferent cubic box sizes and have obtained the lamellar spacings using Voronoi tessellation andpercolating cluster detection for the automatic determination of lamellar orientation. We haveobtained various lamellar orientations and consequently lamellar spacings for each simulation run.Based on minimisation of variance of pressure tensor components we have found natural valueof lamellar spacing by changing the shape of the simulation box at given lamellar orientation andsystem volume. We have also measured the mean square end-to-end distance and the mean squareradius of gyration and have shown the influence of lamellar spacing and related properties on suchstructural characteristics.52