Parallel Algorithm for 3D SCF Simulation of Copolymers With Flexible and Rigid Blocks

被引:48
作者
Kriksin, Yury A. [3 ]
Khalatur, Pavel G. [1 ,2 ]
机构
[1] Russian Acad Sci, Inst Organoelement Cpds, Moscow 119991, Russia
[2] Univ Ulm, Dept Polymer Sci, D-89069 Ulm, Germany
[3] Russian Acad Sci, Inst Appl Math, Moscow 125047, Russia
关键词
parallel algorithms; rod-coil copolymers; self-consistent field simulations; self-organization; spontaneous chiral symmetry breaking; CONSISTENT-FIELD THEORY; COIL DIBLOCK COPOLYMERS; LIQUID-CRYSTALLINE POLYMERS; MICROPHASE SEPARATION; STRONG-SEGREGATION; PHASES; IMPLEMENTATION; MORPHOLOGIES; BEHAVIOR; MELTS;
D O I
10.1002/mats.201100116
中图分类号
O63 [高分子化学(高聚物)];
学科分类号
070305 ; 080501 ; 081704 ;
摘要
Numerical SCFT simulations of inhomogeneous polymers at the mesoscale can easily become computationally extremely demanding as the size (spatial resolution) of the simulated 3D system increases, making massively parallel computing a necessity. A new parallel algorithm for large-scale 3D SCFT simulations of rod-coil copolymers with interplay between microphase separation and orientational ordering is presented. For large systems, this algorithm scales well up to 1024 processors, achieving more than 200-fold speedups. While existing SCFT simulations were limited to studying 1D and 2D models, this algorithm is applied to new, intrinsic 3D structures such as a hexagonally arranged columnar morphology that possesses macroscopic chirality arising as a result of spontaneous symmetry breaking.
引用
收藏
页码:382 / 399
页数:18
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