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Parallel Replica Dynamics of Bead‐Spring Elastomers at Low Strain Rates
Author(s) -
Subramanian Gopinath
Publication year - 2018
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.201800010
Subject(s) - replica , elastomer , breakage , molecular dynamics , statistical physics , scaling , chain (unit) , spring (device) , materials science , physics , composite material , mathematics , geometry , thermodynamics , quantum mechanics , art , astronomy , visual arts
A new application of the recently developed superbasin‐parallel replica (ParRep) method is presented. As a demonstration of this new application, mechanical properties of elastomeric networks of Lennard‐Jones polymer chains are calculated. In this application, superbasin boundaries are placed at locations in phase space corresponding to chain breakage. It is shown that placing superbasin boundaries at this natural location satisfies the prerequisites for using superbasin‐ParRep, and for the simulations conducted, leads to a near‐ideal scaling of wall clock time with the number of replicas, thereby demonstrating the potential for a drastic extension of simulation timescales for this class of systems.