Monte Carlo Simulation of Polymer Reactions at Interfaces

John, Andreas; Nagel, Jürgen; Heinrich, Gert

doi:10.1002/mats.200600087

Cited by 12 publications

(31 citation statements)

References 25 publications

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“…The lowest value of τ d/ τ R ratio is consistent with the experimental data, 48 whereas in the previous simulations, [12][13][14][15][16] where particles reacted immediately after contact (p R = 1), the role of diffusion was markedly overestimated.…”

Section: Simulation Technique and Modelsupporting

confidence: 85%

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Simulation of End-Coupling Reactions at a Polymer−Polymer Interface: The Mechanism of Interfacial Roughness Development

Berezkin

Kudryavtsev

2010

Macromolecules

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End-coupling between immiscible melts of two monofunctionalized polymers of a same length was modeled by dissipative particle dynamics starting from a flat interface and up to the formation of a mature lamellar microstructure. Influence of the reaction rate, chain length, and incompatibility of components on the kinetics of copolymer formation and morphology development was investigated. Regimes of linear and logarithmic growth of the conversion with time were observed before the flat interface became unstable. The conditions and mechanism of interfacial roughness development were studied in detail. It was demonstrated that overcrowding the interface with the copolymer product causing its phase separation plays the main role in spontaneous interface distortion. The instability leads to autocatalytic interface growth with exponential kinetics, when each new portion of the product creates more area for further reactions. It was followed by a slower terminal regime including formation and ripening of the lamellar microstructure. The late stage kinetics of end-coupling was strongly influenced by depletion of reactants and formation of ordered product layers. At certain conditions, it became asymptotically diffusion controlled in agreement with published experimental data.

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Section: Simulation Technique and Modelsupporting

confidence: 85%

“…At the same time, diffusion controlled kinetics is well reproduced in molecular dynamics, 12 Monte Carlo [13][14][15] and hybrid model 16 simulations, while the linear regime is distorted or not observed at all. This can be explained by unrealistically high reaction rates used in all simulations of end-coupling performed so far.…”

Section: Introductionmentioning

confidence: 78%

Simulation of End-Coupling Reactions at a Polymer−Polymer Interface: The Mechanism of Interfacial Roughness Development

Berezkin

Kudryavtsev

2010

Macromolecules

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“…Therefore, in a later work [26] we quantitatively investigated the interface reaction behaviour (E A = 0, 1, 3 and 5 k B T) between two immiscible polymers A and B exhibiting the reaction types Link, Split and Branch under technically relevant concentrations of reactive chains. It was shown, that the very first stage of the reaction in a good approximation can be described by a bimolecular time rule.…”

Section: Introductionmentioning

confidence: 99%

Compatibilization in Two-Component Injection Molding by Means of Split Reactions with Varying Reactive Sites – a Monte-Carlo Simulation

John¹,

Nagel²,

Heinrich³

2011

TOMACROJ

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Adhesion of immiscible polymers during two-component injection molding may be improved by transreactions of properly functionalized molecules in situ using the thermal energy of the melts. These reactions must provide a sufficient conversion of reactive monomers during the short cooling time down to the glass temperature and within the small spatial region of the interface width to create as much as possible interconnecting chemical links between the components on the molecular level. To investigate these processes, we performed Monte-Carlo (MC) simulations based on the three dimensional coarse-grained Bond Fluctuation Model (BFM) in a two-phase system. We studied split type reactions exhibiting reactive monomers at different sites (End, Middle, Random) of the polymers governed by activation energies of E A = 0, 1, 3, 5 and 7 T k B. For the reacting systems several physical properties like consumption, radius of gyration, concentration profiles or the distribution of the degree of polymerization were calculated as a function of time. Additionally, different functions for the description of adhesion on the molecular level were adopted and calculated depending on reaction type, activation energy and degree of consumption. From the results those chemical reaction types were deduced, which should be most suitable for the compatibilization in two-component injection molding.

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“…Details of an implementation of the BFM can be found in the citations given above. In recent work9, 10 we have applied the BFM to study interface‐reactive processes of different type in order to evaluate their importance for two‐component injection molding techniques.…”

Section: Model and Simulation Methodsmentioning

confidence: 99%

Monte Carlo Simulation of the Reactive Formation of Co‐Continuous Nanostructured Polymers

John

Sommer

2008

Macro Theory & Simulations

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Structure formation during high‐temperature reactive blending of randomly functionalized poly‐disperse backbone polymers (such as polyethylene) with end‐functionalized graft polymers (such as polyamide 6) forming co‐continuous nanostructured microphases was investigated by means of MC simulations using the bond fluctuation algorithm. We compared reacted and non‐reacted systems under the same conditions. For the non‐reacted system at low temperatures, phase separation was observed. In the system with grafting reactions, macroscopic phase separation was inhibited even if the consumption of reactive sites was only 50%. The calculated structure factor indicates a distinct difference between the two simulation states in accordance with the 3D visualization of the system and the box‐counting method.magnified image

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Monte Carlo Simulation of Polymer Reactions at Interfaces

Cited by 12 publications

References 25 publications

Simulation of End-Coupling Reactions at a Polymer−Polymer Interface: The Mechanism of Interfacial Roughness Development

Simulation of End-Coupling Reactions at a Polymer−Polymer Interface: The Mechanism of Interfacial Roughness Development

Compatibilization in Two-Component Injection Molding by Means of Split Reactions with Varying Reactive Sites – a Monte-Carlo Simulation

Monte Carlo Simulation of the Reactive Formation of Co‐Continuous Nanostructured Polymers

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