Acta Phys. -Chim. Sin. ›› 2012, Vol. 28 ›› Issue (04): 978-984.doi: 10.3866/PKU.WHXB201202142

• PHYSICAL CHEMISTRY OF MATERIALS • Previous Articles     Next Articles

Simulating Patterned Structures in Block Copolymer Nanodroplets Using Explicit Solvent Model

WU Shao-Gui, SUN Ting, ZHOU Ping, ZHOU Jun   

  1. College of Chemistry and Materials Sciences, Sichuan Normal University, Chengdu 610068, P. R. China
  • Received:2011-11-15 Revised:2012-02-04 Published:2012-03-21
  • Contact: WU Shao-Gui E-mail:wsgchem@foxmail.com
  • Supported by:

    The project was supported by the Science and Technology Plan of Sichuan Province, China (2010JY0122), Science Research Fund of Sichuan Normal University, China (10MSL02), and 251 Key Talent Program of Sichuan Normal University, China.

Abstract: Dissipative particle dynamics (DPD) simulation technique is used to elucidate the microphase separation behavior of block copolymers in nanodroplets. The simulation is performed by relaxing disordered copolymer nanodroplets in a solvent bath. Microphase separation is then carried out inside the nanodroplet, which allows block copolymers self-assemble into many new morphologies differing from those formed in pure melts or in solution. These patterned structures depend on the volume ratio of solvophilic/solvophobic blocks (RH/T). As the value of RH/T increases, the following structures are formed: plum-pudding microsphere, volleyball-like structure, multilamellar vesicle, cage-like structure, nanorods, and discrete micelles. Density analysis is performed to characterize the onion's structure. At high RH/T values, block copolymers exhibit mainly solvophilicity and form swollen loose structures or small micelles suspended in the solvent. The simulation results are in good agreement with experimental and theoretical results.

Key words: Dissipative particle dynamics, Onion phase, Microphase separation

MSC2000: 

  • O648