N ov 2 01 1 Computer simulation of bottle brush polymers with flexible backbone : Good solvent versus Theta solvent conditions
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X iv :1 11 1. 04 81 v1 [ co nd -m at .s of t] 2 N ov 2 01 1 Computer simulation of bottle brush polymers with flexible backbone: Good solvent versus Theta solvent conditions Panagiotis E Theodorakis, 2, 3, 4, a) Hsiao-Ping Hsu, b) Wolfgang Paul, c) and Kurt Binder d) Institut für Physik, Johannes Gutenberg-Universität Mainz, Staudinger Weg 7, D-55099 Mainz, Germany Faculty of Physics, University of Vienna, Boltzmanngasse 5, A-1090 Vienna, Austria Institute for Theoretical Physics and Center for Computational Materials Science (CMS), Technical University of Vienna, Hauptstraβe 8-10, A-1040 Vienna, Austria Vienna Computational Materials’ Laboratory, Sensengasse 8/12, A-1090 Vienna, Austria Theoretische Physik, Martin Luther Universität Halle-Wittenberg, von Seckendorffplatz 1, 06120 Halle, Germany
منابع مشابه
Molecular Dynamics Simulations of Bottle-Brush Polymers with a Flexible Backbone under Theta and Good Solvent Conditions
Using molecu lar dynamics simulations of a standard bead-spring model for polymer chains,bottle-brush polymerswith a flexib le backbone of Nbeffective units,where side chains of length N are grafted under theta and good solvent conditionsin the range 3.0 4.0 B T k ε = − , are studied.The range of backbone and side chains' length varies correspondingly as 50 200 b N ≤ ≤ and 5 40 N ≤ ≤ for two di...
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By molecular dynamics simulation of a coarse-grained bead-spring-type model for a cylindrical molecular brush with a backbone chain of N(b) effective monomers to which with grafting density σ side chains with N effective monomers are tethered, several characteristic length scales are studied for variable solvent quality. Side chain lengths are in the range 5 ≤ N ≤ 40, backbone chain lengths are...
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Conformations of a single-component bottle-brush polymer with a fully flexible backbone under poor solvent conditions are studied by molecular dynamics simulations, using a coarse-grained bead-spring model with side chains of up to N = 40 effective monomers. By variation of the solvent quality and the grafting density σ with which side chains are grafted onto the flexible backbone, we study for...
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Obtaining reliable estimates of the statistical properties of complex macromolecules by computer simulation is a task that requires high computational effort as well as the development of highly efficient simulation algorithms. We present here an algorithm combining local moves, the pivot algorithm, and an adjustable simulation lattice box for simulating dilute systems of bottle-brush polymers ...
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We report a simulation study for bottle-brush polymers grafted on a rigid backbone. Using a standard coarse-grained bead-spring model extensive molecular dynamics simulations for such macromolecules under good solvent conditions are performed. We consider a broad range of parameters and present numerical results for the monomer density profile, density of the untethered ends of the grafted flex...
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