Computer simulation of bottle-brush polymers with flexible backbone: Good solvent versus theta solvent conditions
نویسندگان
چکیده
منابع مشابه
Computer simulation of bottle-brush polymers with flexible backbone: good solvent versus theta solvent conditions.
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...
متن کاملN ov 2 01 1 Computer simulation of bottle brush polymers with flexible backbone : Good solvent versus Theta solvent conditions
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, Universit...
متن کاملMolecular 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...
متن کاملMolecular dynamics simulations of single-component bottle-brush polymers with flexible backbones under poor solvent conditions.
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...
متن کاملStructure of bottle-brush brushes under good solvent conditions: a molecular dynamics study.
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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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2011
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3656072