Citation: WU Shao-Gui, SUN Ting, ZHOU Ping, ZHOU Jun. Simulating Patterned Structures in Block Copolymer Nanodroplets Using Explicit Solvent Model[J]. Acta Physico-Chimica Sinica, ;2012, 28(04): 978-984. doi: 10.3866/PKU.WHXB201202142 shu

Simulating Patterned Structures in Block Copolymer Nanodroplets Using Explicit Solvent Model

1.
College of Chemistry and Materials Sciences, Sichuan Normal University, Chengdu 610068, P. R. China

Received Date: 15 November 2011
Available Online: 14 February 2012
Fund Project: 四川省应用基础项目(2010JY0122) (2010JY0122) 四川师范大学校级面上项目(10MSL02) (10MSL02)

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 (R_H/T). As the value of R_H/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 R_H/T values, block copolymers exhibit mainly solvophilicity and form swollen loose structures or small micelles suspended in the solvent. The simulation results are in od agreement with experimental and theoretical results.
- Dissipative particle dynamics,
- Onion phase,
- Microphase separation
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