Projection from an atomistic chain contour to its primitive path

Citation
M. Kroger et al., Projection from an atomistic chain contour to its primitive path, POLYMER, 43(2), 2002, pp. 477-487
Citations number
23
Categorie Soggetti
Organic Chemistry/Polymer Science
Journal title
POLYMER
ISSN journal
00323861 → ACNP
Volume
43
Issue
2
Year of publication
2002
Pages
477 - 487
Database
ISI
SICI code
0032-3861(200201)43:2<477:PFAACC>2.0.ZU;2-O
Abstract
In this note, we propose a mapping from the spatial coordinates of an atomi stic polymer chain to its 'primitive path' (PP), a concept being frequently used in the framework of reptation models. For the model to be presented, the projection preserves as much structure of the atomistic chain as approp riate to replace an atomistic chain on a prescribed (parameterized) coarse- grained level. We present an efficient numerical method to extract a PP as well as an analytic approach to study the conformational properties of the coarse-grained chain in an approximate fashion. The knowledge of the PP is a prerequisite to facilitate tests of mesoscopic descriptions of polymeric fluids, in particular in the framework of nonequilibrium thermodynamics, an d allows for a thorough analysis of atomistic chain configurations on a 're levant' coarse-grained level. (C) 2001 Elsevier Science Ltd. All rights res erved.