Critical behavior and crossover scaling in symmetric polymer mixtures: a Monte Carlo investigation

Deutsch, Hans‐Peter; Binder, Kurt

doi:10.1021/ma00049a019

Cited by 151 publications

(135 citation statements)

References 31 publications

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“…For the simulation of the bulk phase diagram [39] a nice cumulant intersection has been obtained with system sizes in the range 24 3 to 56 3 . In the present study we employ systems with about an order of magnitude more polymers and obtain no clear intersection of the cumulants!…”

Section: Resultsmentioning

confidence: 99%

Interface localization-delocalization transition in a symmetric polymer blend: A finite-size scaling Monte Carlo study

Müller

Binder

2001

Phys. Rev. E

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Using extensive Monte Carlo simulations we study the phase diagram of a symmetric binary (AB) polymer blend confined into a thin film as a function of the film thickness D. The monomerwall interactions are short ranged and antisymmetric, i.e, the left wall attracts the A-component of the mixture with the same strength as the right wall the B-component, and give rise to a first order wetting transition in a semi-infinite geometry. The phase diagram and the crossover between different critical behaviors is explored. For large film thicknesses we find a first order interface localisation/delocalisation transition and the phase diagram comprises two critical points, which are the finite film width analogies of the prewetting critical point. Using finite size scaling techniques we locate these critical points and present evidence of 2D Ising critical behavior. When we reduce the film width the two critical points approach the symmetry axis φ = 1/2 of the phase diagram and for D ≈ 2Rg we encounter a tricritical point. For even smaller film thickness the interface localisation/delocalisation transition is second order and we find a single critical point at φ = 1/2.Measuring the probability distribution of the interface position we determine the effective interaction between the wall and the interface. This effective interface potential depends on the lateral system size even away from the critical points. Its system size dependence stems from the large but finite correlation length of capillary waves. This finding gives direct evidence for a renormalization of the interface potential by capillary waves in the framework of a microscopic model.

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Section: Resultsmentioning

confidence: 99%

Interface localization-delocalization transition in a symmetric polymer blend: A finite-size scaling Monte Carlo study

Müller

Binder

2001

Phys. Rev. E

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“…The parameter ǫ thus determines the relative repulsion of unlike monomers. Here we use ǫ = 0.1, which is well in the regime where homopolymers demix (ǫ c = 0.014 [56]). From ǫ one can estimate the Flory-Huggins parameter χ by [57] …”

Section: Model and Technical Detailsmentioning

confidence: 99%

Monte Carlo simulations of copolymers at homopolymer interfaces: Interfacial structure as a function of the copolymer density

Werner

Schmid

Müller

1999

The Journal of Chemical Physics

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Abstract. By means of extensive Monte Carlo simulations of the bond fluctuation model, we study the effect of adding AB diblock copolymers on the properties of an interface between demixed homopolymer phases. The parameters are chosen such that the homopolymers are strongly segregated, and the whole range of copolymer concentrations in the two phase coexistence region is scanned. We compare the "mushroom" regime, in which copolymers are diluted and do not interact with each other, with the "wet brush" regime, where copolymers overlap and stretch, but are still swollen by the homopolymers. A "dry brush" regime is never entered for our choice of chain lengths. "Intrinsic" profiles are calculated using a block analysis method introduced by us in earlier work. We discuss density profiles, orientational profiles and contact number profiles. In general, the features of the profiles are similar at all copolymer concentrations, however, the profiles in the concentrated regime are much broader than in the dilute regime. The results compare well with self-consistent field calculations.

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“…To calculate the structure factor at infinite wave length using the simulation box with finite size, a semigrand canonical Monte Carlo method is performed by switching identities between polymer 1 and 2. 31,32 The transition probability for semigrand canonical sampling is…”

Section: Model and Simulationmentioning

confidence: 99%

Micro- and macrophase separation in blends of reversibly associating one-end-functionalized polymers

Huh

Brinke

1998

The Journal of Chemical Physics

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Phase diagrams for reversibly associating one-end-functionalized chain molecules ͑with an emphasis on hydrogen bonding͒ are determined by computer simulations of a cubic lattice model employing canonical and grand canonical Monte Carlo methods. Due to the relatively short chain lengths used, the stability of the homogeneous state is strongly enhanced compared to mean-field random phase approximation predictions. Characteristic phenomenon such as reappearing phases and macrophase separation into two phases, at least one of which is microphase separated, are observed and discussed.

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Critical behavior and crossover scaling in symmetric polymer mixtures: a Monte Carlo investigation

Cited by 151 publications

References 31 publications

Interface localization-delocalization transition in a symmetric polymer blend: A finite-size scaling Monte Carlo study

Interface localization-delocalization transition in a symmetric polymer blend: A finite-size scaling Monte Carlo study

Monte Carlo simulations of copolymers at homopolymer interfaces: Interfacial structure as a function of the copolymer density

Micro- and macrophase separation in blends of reversibly associating one-end-functionalized polymers

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