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Monte-Carlo Simulations of Two-Dimensional Polymer Solutions with Explicit Solvent Treatment

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cris.lastimport.scopus2024-02-12T20:35:32Z
dc.abstract.enhe static properties of two dimensional athermal polymer solutions with explicit solvent molecules were studied by Monte Carlo lattice simulations using the cooperative motion algorithm (CMA). The simulations were performed for a wide range of polymer chain length N (from 16 to 1024) and polymer concentration (from 0.0156 to 1.00). The results obtained for short chains (N < 256) were in good agreement with theoretical predictions and previous simulations. For the longest chains (512 or 1024 beads) some unexpected behavior in the dilute and semidilute regimes was found. A rapid change in the concentration dependence of the end-to-end distance, the radius of gyration and the chain asphericity was observed below a critical concentration of the microphase separation, φc = 0.6 (for N = 1024). At concentrations lower than φc, the chains tends to be more rod-like. Single chain scattering structure factors showed changes in the fractal dimension of the chain as a function of the polymer concentration. The observed phenomena can be related to the excluded volume of solvent molecules, which leads to a modification of chain statistics in the vicinity of other chains
dc.affiliationUniwersytet Warszawski
dc.contributor.authorSikorski, Andrzej
dc.contributor.authorPolanowski, Piotr
dc.contributor.authorJeszka, Jeremiasz
dc.date.accessioned2024-01-25T12:54:12Z
dc.date.available2024-01-25T12:54:12Z
dc.date.issued2017
dc.description.financeNie dotyczy
dc.description.number4
dc.description.volume23
dc.identifier.doi10.12921/CMST.2017.0000050
dc.identifier.issn1505-0602
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/112930
dc.identifier.weblinkhttps://cmst.eu/articles/monte-carlo-simulations-of-two-dimensional-polymer-solutions-with-explicit-solvent-treatment/
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofComputational Methods in Science and Technology
dc.relation.pages305-316
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.subject.encooperative motion algorithm
dc.subject.enlattice models
dc.subject.enMonte Carlo simulations
dc.subject.enpolymer melts
dc.subject.enthin films
dc.titleMonte-Carlo Simulations of Two-Dimensional Polymer Solutions with Explicit Solvent Treatment
dc.typeJournalArticle
dspace.entity.typePublication