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Título

An anisotropic effective model for the simulation of semiflexible ring polymers

AutorPoier, Peter; Likos, Christos N.; Moreno Segurado, Ángel J. ; Blaak, Ronald
Fecha de publicación2015
EditorAmerican Chemical Society
CitaciónMacromolecules 48(14): 4983-4997 (2015)
ResumenWe derive and introduce anisotropic effective pair potentials to coarse-grain solutions of semiflexible ring polymers of various lengths. The system has been recently investigated by means of full monomer-resolved computer simulations, revealing a host of unusual features and structure formation, which, however, cannot be captured by a rotationally averaged effective pair potential between the rings' centers of mass [ Bernabei, M.; Soft Matter 2013, 9, 1287 ]. Our new coarse-graining strategy is to picture each ring as a soft, penetrable disk. We demonstrate that for the short- and intermediate-length rings the new model is quite capable of capturing the physics in a quantitative fashion, whereas for the largest rings, which resemble flexible ones, it fails at high densities. Our work opens the way for the physical justification of general, anisotropic penetrable interaction potentials.
DescripciónThis is an open access article published under a Creative Commons Attribution (CC-BY) License.
Versión del editorhttp://dx.doi.org/10.1021/acs.macromol.5b00603
URIhttp://hdl.handle.net/10261/136276
DOI10.1021/acs.macromol.5b00603
Identificadoresdoi: 10.1021/acs.macromol.5b00603
e-issn: 1520-5835
issn: 0024-9297
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