期刊
CHINESE JOURNAL OF POLYMER SCIENCE
卷 36, 期 4, 页码 488-496出版社
SPRINGER
DOI: 10.1007/s10118-018-2037-7
关键词
Block copolymer; Self-consistent field theory; Algorithm; Pseudo-spectral; Phase structure
资金
- China Scholarship Council [201406105018]
- National Natural Science Foundation of China [21004013]
- National Basic Research Program of China [2011CB605701]
Self-consistent field theory (SCFT), as a state-of-the-art technique for studying the self-assembly of block copolymers, is attracting continuous efforts to improve its accuracy and efficiency. Here we present a fourth-order exponential time differencing Runge-Kutta algorithm (ETDRK4) to solve the modified diffusion equation (MDE) which is the most time-consuming part of a SCFT calculation. By making a careful comparison with currently most efficient and popular algorithms, we demonstrate that the ETDRK4 algorithm significantly reduces the number of chain contour steps in solving the MDE, resulting in a boost of the overall computation efficiency, while it shares the same spatial accuracy with other algorithms. In addition, to demonstrate the power of our ETDRK4 algorithm, we apply it to compute the phase boundaries of the bicontinuous gyroid phase in the strong segregation regime and to verify the existence of the triple point of the O-70 phase, the lamellar phase and the cylindrical phase.
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