NDLI: Directional interactions in semiflexible single-chain polymer folding

Content Provider	Royal Society of Chemistry (RSC)
Author	Englebienne, Pablo Greef, Tom F. A. De Hilbers, Peter A. J. Markvoort, Albert J. Meijer, E. W.
Copyright Year	2012
Abstract	Precise control over folded conformations of synthetic polymers is highly desirable in the development of functional nanomaterials for diverse applications. Introducing monomers capable of strong intramolecular hydrogen bonding is a promising route to achieve this control. In the present work we report the use of Wang–Landau Monte Carlo simulations of coarse-grained copolymers to explore the design parameters of these systems on their pathway to collapse. The highly directional nature of hydrogen-bonded supramolecular interactions is modelled by a directional non-bonded potential while a harmonic bending potential is used to take into account the flexibility of the polymer chain, thus making it possible to look at the interplay of both factors. The introduction of directional interactions in the copolymer chain leads to a sharper coil-globule collapse when compared to homopolymers composed of isotropic interacting beads only. Simultaneously, some of the stiffness-dependent structural properties become exacerbated when directional beads are present. Finally, from the heat capacity profiles for the different chain stiffness values we are able to distinguish the prevalence of the collapse of the backbone for highly flexible chains, while as chain stiffness increases folding of the co-polymer due to the directional interactions becomes the dominant feature.
Starting Page	7610
Ending Page	7616
Page Count	7
File Format	HTM / HTML PDF
ISSN	1744683X
Volume Number	8
Issue Number	29
Journal	Soft Matter
DOI	10.1039/c2sm25832c
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Monte Carlo method Isotropy Properties of water Interplay Entertainment Nanomaterials Polymer Wang Stiffness Copolymer Landau Monte Carlo Hydrogen bond Harmonic oscillator
Content Type	Text
Resource Type	Article
Subject	Chemistry Condensed Matter Physics

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