Simulation Aspects of Lamellar Morphology: Incommensurability Effect

作者：Skvor Jiri; Posel Zbysek^*

来源：Macromolecular Theory and Simulations, 2015, 24(2): 141-151.

DOI：10.1002/mats.201400079

• dissipative particle dynamics
• incommensurability effect
• lamellar spacing
• percolating cluster
• voronoi tessellation

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.

• 出版日期2015-2