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The Structural Evolvementof Spherical Triblock Copolymer in Confinement

Author: YangXinHuan
Tutor: SongQingGong
School: Hebei University of Technology
Course: Theoretical Physics
Keywords: Spherical triblock copolymer Structural Evolution Dynamic mean field density functional theory Computer simulation
CLC: O631.3
Type: Master's thesis
Year: 2011
Downloads: 6
Quote: 0
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Abstract


The triblock copolymer can be formed in the case of constrained geometry and substrate effects ordered microstructure of a variety different from the main body. This guidance in the field of new technology for the preparation of nanomaterials. In this paper, the dynamic mean field density functional theory-based software MesoDyn, the phase of the body is spherical block copolymer A 8 B 4 the A 8 phase behavior of a simulation study. Its body forming a spherical phase the best parameters: the amount of interaction between the blocks A and B parameters εAB = 8 kJ / mol, and compression coefficient D = 8 is selected. And other density value of 0.2, after a series of simulation and analytical calculations the given the spherical triblock copolymer A 8 B 4 A 8 ontology cycle value of approximately 6nm. In the case of one dimensional restricted (film) adjust the thickness of the film and the substrate role parameter, spherical triblock copolymer A 8 B 4 A 8 , a large number of simulation studies, a variety of ordered microstructure. Representative results are: (1) the film thickness and the body cycle approximate match, 6nm ≤ H ≤ 7nm, the microstructure of the films are a layer, and H = 7nm, the system is perpendicular to the substrate columnar phase formation; 11nm ≤ H ≤ 12nm, the microscopic structure of the thin film layers, the formation of microscopic structure is basically the same, sequentially infiltration lamellar phase, the hexagonal array of spherical, parallel to the substrate-like, perforated lamellar phase and lamellar The phase formation. (2) When the film thickness and the body cycle does not match, H = 8nm and effective role of the substrate parameters εM = 4kJ/mol vicinity, the system is perpendicular to the substrate columnar phase formation, and no spherical phase formation; H = 10nm system is perpendicular to the substrate columnar phase formation, but also the hexagonal array of spherical phase formation; H = 15nm, εM = 7kJ/mol system to form an upper layer for the spherical phase, the lower layer is perpendicular to the substrate columnar phase; H = 15nm, 9kJ/mo ≤ εM ≤ 13kJ/mol system forming the surface layer of parallel columns, the internal phase is spherical. And εM = 5 kJ / mol, the kinetic process of the stable micro-structure is formed in the case of different thickness. Triblock copolymer A 8 the B 4 A 8 film structure phase diagram is drawn according to the simulation results. In 2D restricted (cylindrical) cases, respectively, in a smaller circular tube (d = 15 nm) and a larger circular tube (d = 30nm) in the simulation study. Found that the diameter of the confined space of the effective role of the substrate parameters and block copolymer block copolymer A 8 B 4 A 8 cylindrical surface The microstructure have a major impact.

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CLC: > Mathematical sciences and chemical > Chemistry > Polymer chemistry ( polymer ) > Polymer physics and physical chemistry of polymers > The chemical nature of polymers
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