The Monte Carlo dynamics of polymer chains in sandwich brushes

Romiszowski, Piotr; Sikorski, Andrzej

doi:10.1007/s00397-008-0275-2

Cited by 2 publications

(4 citation statements)

References 27 publications

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“…It should be noted that higher mobility of chain ends (when compared to inner polymer beads) was also found for free macromolecules in bulk [78,79]. It is shown that the upper part of the grafted chain relaxes an order of magnitude faster than the part close to the grafting point [42,43]. Figure 10 presents the mean squared displacement of chain ends as a function of time in a double logarithmic plot.…”

Section: Resultsmentioning

confidence: 79%

“…In each regime, all chains exhibit the same scaling behavior regardless the degree of polymerization: the short time regime (below 10 2 ), where ∆r 2~t0.91 ; the intermediate regime (between 10 2 and 10 6 ), where ∆r 2~t0. 43 ; and the long time regime, where ∆r 2 remains constant. The last regime corresponds to a limited motion, which is obvious as the chains are firmly anchored to the grafting surfaces.…”

Section: Resultsmentioning

confidence: 99%

“…Theoretical treatment concerned mainly the compression of such brushes [37][38][39][40][41]. Computer simulations were found to be a useful tool for studying opposing polymer brushes-structure, interaction, and friction between a pair of brushes (neutral and charged) were recently investigated [39,[42][43][44][45][46][47][48]. This study investigated the solvent and polymer dynamics for an opposing (sandwich-like) polymer brush, consisting of two flat surfaces on which the chains were grafted by polymerization.…”

Section: Introductionmentioning

confidence: 99%

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Dynamics of Opposing Polymer Brushes: A Computer Simulation Study

et al. 2021

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Opposing polymer brush systems were synthesized and investigated by molecular modeling. Chains were restricted to a face-centered cubic lattice with the excluded volume interactions only. The system was confined between two parallel impenetrable walls, with the same number of chains grafted to each surface. The dynamic properties of such systems were studied by Monte Carlo simulations based on the dynamic lattice liquid model and using a highly efficient parallel machine ARUZ, which enabled the study of large systems and long timescales. The influence of the surface density and mean polymer length on the system dynamic was discussed. The self-diffusion coefficient of the solvent depended strongly on the degree of polymerization and on the polymer concentration. It was also shown that it is possible to capture changes in solvent mobility that can be attributed to the regions of different polymer densities.

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Section: Resultsmentioning

confidence: 79%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Dynamics of Opposing Polymer Brushes: A Computer Simulation Study

et al. 2021

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“…Theoretical studies mainly concerned the compression phenomenon of such brushes [45][46][47][48][49] by mutual interaction. Structure, interaction, and friction between a pair of brushes (neutral and charged) were recently investigated [47,[50][51][52][53][54][55][56] using computer simulations. In a recent simulation study based on the dynamic lattice liquid (DLL) model, the attention was focused on the dynamics of dense and interpenetrating brushes [57].…”

Section: Introductionmentioning

confidence: 99%

Polymerization and Structure of Opposing Polymer Brushes Studied by Computer Simulations

et al. 2021

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A model of the polymerization process during the formation of a pair of polymer brushes was designed and investigated. The obtained system consisted of two impenetrable parallel surfaces with the same number of chains grafted on both surfaces. Coarse-grained chains embedded in nodes of a face-centered cubic lattice with excluded volume interactions were obtained by a ‘grafted from’ procedure. The structure of synthesized macromolecular systems was also studied. Monte Carlo simulations using the dynamic lattice liquid model were employed using dedicated parallel machine ARUZ in a large size and time scale. The parameters of the polymerization process were found to be crucial for the proper structure of the brush. It was found that for high grafting densities, chains were increasingly compressed, and there is surprisingly little interpenetration of chains from opposite surfaces. It was predicted and confirmed that in a polydisperse sample, the longer chains have unique configurations consisting of a stretched stem and a coiled crown.

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The Monte Carlo dynamics of polymer chains in sandwich brushes

Cited by 2 publications

References 27 publications

Dynamics of Opposing Polymer Brushes: A Computer Simulation Study

Dynamics of Opposing Polymer Brushes: A Computer Simulation Study

Polymerization and Structure of Opposing Polymer Brushes Studied by Computer Simulations

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