Phase transitions in diblock copolymers: Theory and Monte Carlo simulations

The thermodynamic and conformational properties of catenated double-ring A-B copolymer melts are investigated through lattice Monte Carlo simulations. The topological constraint on the catenated copolymers is shown to suppress demixing of A and B monomers. This action results in their order-to-disorder transition (ODT) at an increased segregation level and the lamellae below ODT with reduced order, when compared to diblock copolymers of linear or single-ring topology. The A and B rings are pulled closer by catenation in the copolymer, which leads to its smaller gyration radius, lamellar domain spacing, and distance between mass centers of the two rings than for the diblock copolymers. With increasing segregation tendencies, the gyration radii of the A rings of the catenated copolymers stretch along the direction normal to lamellae, while the A-block conformations of the single-ring copolymers change their shapes from ellipsoid to sphere.

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“…To acquire the conformational information of copolymer chains, the radius of gyration [26] is calculated as…”

Section: Model and Simulation Methodsmentioning

confidence: 99%

Monte Carlo simulations on thermodynamic and conformational properties of catenated double-ring copolymers

Sun

Cho

2014

Phys. Rev. E

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“…19 Moreover, due to prohibitively long relaxation times of long polymer chains, the simulation box and the copolymer size have to be rather small. The cooperative motion algorithm ͑CMA͒, 9,11 the simulation method used in this study, realistically represent a dense copolymer melt taking into account hard core interactions, polymer connectivity and chain entanglements. Nevertheless, the CMA results reported in this paper are subject to the above limitations of the lattice Monte Carlo simulations of the block copolymer self-assembly.…”

Section: Introductionmentioning

confidence: 99%

Lamellar ordering in computer-simulated block copolymer melts by a variety of thermal treatments

Banaszak

Woloszczuk

Jurga

et al. 2003

The Journal of Chemical Physics

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A lattice computer simulation of a symmetric A -B -A triblock copolymer melt is reported. This melt is quenched, in simulation, from an athermal state to 39 different temperatures using cooperative motion algorithm. Energy, specific heat, copolymer end-to-end distance, bridging fraction, lamellar spacing, concentration profiles, and microstructure visualizations are reported. The quenching simulation results are compared with those obtained by alternative thermal treatments, that is by slow heating and slow cooling. Quenches yield data consistent with theory and experiment, whereas slow cooling and slow heating results do not capture the expected behavior for the lamellar spacing and the bridging fraction. Finally, at very low temperatures, below the conventional order-disorder transition temperature, an additional ordering is recorded, from a conventional lamellar phase to a lamellar structure showing copolymer junction points condensed into a two-dimensional plane.

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“…[6][7][8][9][10] A block copolymer is a polymer consisting of at least two large connected blocks of different sorts of monomers, say, A -B diblock copolymer:…”

Section: Introductionmentioning

confidence: 99%

The diagonal bond method: A new lattice polymer model for simulation study of block copolymers

Dotera¹,

Hatano

1996

The Journal of Chemical Physics

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Phase transitions in diblock copolymers: Theory and Monte Carlo simulations

Cited by 71 publications

References 41 publications

Monte Carlo simulations on thermodynamic and conformational properties of catenated double-ring copolymers

Monte Carlo simulations on thermodynamic and conformational properties of catenated double-ring copolymers

Lamellar ordering in computer-simulated block copolymer melts by a variety of thermal treatments

The diagonal bond method: A new lattice polymer model for simulation study of block copolymers

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