Acta Phys. -Chim. Sin. ›› 2006, Vol. 22 ›› Issue (01): 16-21.doi: 10.3866/PKU.WHXB20060104

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Dissipative Particle Dynamics Simulation on the Meso-scale Structure of Diblock Copolymer Film

XU Jun-bo; WU Hao; LU Dong-yun; HE Xian-feng; WEN Hao   

  1. Multi-Phase Reaction Laboratory, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100080, P. R. China; Graduate School of the Chinese Academy of Sciences, Beijing 100049, P. R. China
  • Received:2005-06-03 Revised:2005-06-29 Published:2006-01-15
  • Contact: WEN Hao E-mail:hwen@home.ipe.ac.cn

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Abstract: Simulation of the meso-scale structures of diblock copolymers between two parallel plates is performed using dissipative particle dynamics (DPD). The simulation results show that the discontinuous increase of number of layers appears in meso-scale sandwich structure with an existence of atactic transition, when the plate-to-plate distance increases. An approximately linear relationship exists between the sandwich structure conversion, which is approximately in proportion to the 2/3th power of the chain length of copolymer, and number of layers. The end-to-end distance of copolymer chain presents a periodic oscillation behavior, and the amplitude decreases gradually, when the plate-to-plate distance increases.

Key words: Block copolymer, Dissipative particle dynamics, Solid boundary condition, Meso-scale simulation