关键词: 杂化粒子场, 分子动力学模拟方法, 嵌段共聚物, 自组装

Abstract: Hybrid particlefield molecular dynamics simulation method was used to simulate the selfassembly of block copolymer in bulk with large system (about 56 nm) and long time (100 μs) in order to avoid the finite size effect of the small system. The selfassembled structure of  diblock copolymer and triblock copolymer in bulk has been obtained by adjusting the number of blocks, the block ratio, and the interaction parameters between different blocks. The results show that the simulation results are consistent with the results of the selfconsistent field theory (SCFT), the Monte Carlo method (MC), and the dissipative particle dynamics method (DPD).

Key words: hybrid particlefield, molecular dynamics simulation method, block copolymer, selfassembly