The smectic phase in semiflexible polymer materials: A large scale molecular dynamics study

摘要: Abstract Semiflexible polymers in concentrated lyotropic solution are studied within a bead-spring model by molecular dynamics simulations, focusing on the emergence of smectic A phase and its properties. We systematically vary density monomeric units for several contour lengths that taken smaller than chain persistence length. The difficulties concerning equilibration such systems choice appropriate ensemble (constant volume versus constant pressure, where all three linear dimensions simulation box can fluctuate independently) carefully discussed. Using HOOMD-blue graphics processing units, containing more million accessible, making it possible to distinguish order transitions occur. While this nematic-smectic transition is continuous, from related crystalline structure with true three-dimensional long-range clearly first order. Further, both orientational positional correlations as well parameters characterizing nematic, A, phases. analogy between one-dimensional harmonic crystals respect behavior factor also explored. Finally, results put perspective pertinent theoretical predictions experiments.