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Simulation Aspects of Lamellar Morphology: Incommensurability Effect
Author(s) -
Škvor Jiří,
Posel Zbyšek
Publication year - 2015
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201400079
Subject(s) - lamellar structure , voronoi diagram , scaling , materials science , morphology (biology) , tensor (intrinsic definition) , relaxation (psychology) , statistical physics , geometry , physics , mathematics , composite material , geology , psychology , paleontology , social psychology
Influence of size and shape of simulation box on lamellar morphology in DPD simulation is systematically studied. The 3D Voronoi Tessellation and cluster analysis is employed. It is shown that orientation and number of lamellar planes determines the value of lamellar spacing in box with periodic boundary conditions. The role of initial conditions and relaxation scenario on lamellar morphology is also studied. Scaling the box dimensions and equalizing the diagonal pressure tensor components is used to obtain natural lamellar spacing. Where the estimation of natural lamellar spacing is unclear, the intersection of the off‐diagonal components of the pressure tensor is used. Finally, examples where maximum lamellar spacing achieved by scaling of the box is smaller than the natural lamellar spacing are presented.