Shortest multiple disconnected path for the analysis of entanglements in two- and three-dimensional polymeric systems

Published: 15 June 2005| Version 1 | DOI: 10.17632/ccpc2tj83r.1
Martin Kröger


Abstract We present an algorithm which returns a shortest path and related number of entanglements for a given configuration of a polymeric system in 2 or 3 dimensions. Rubinstein and Helfand, and later Everaers et al. introduced a concept to extract primitive paths for dense polymeric melts made of linear chains (a multiple disconnected multibead ‘path’), where each primitive path is defined as a path connecting the (space-fixed) ends of a polymer under the constraint of non-interpenetration (exclude... Title of program: Z Catalogue Id: ADVG_v1_0 Nature of problem The problem is to obtain primitive paths substantiating a shortest multiple disconnected path (SP) for a given polymer configuration (chains of particles, with or without additional single particles as obstacles for the 2D case). Primitive paths are here defined as in [1, 2] as the shortest line (path) respecting 'topological' constraints (from neighboring polymers or point obstacles) between ends of polymers. There is a unique solution for the 2D case. For the 3D case it is unique if we constru ... Versions of this program held in the CPC repository in Mendeley Data ADVG_v1_0; Z; 10.1016/j.cpc.2005.01.020 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Surface Science, Condensed Matter Physics, Computational Physics