Literature DB >> 17500832

Reptational dynamics in dissipative particle dynamics simulations of polymer melts.

Petri Nikunen1, Ilpo Vattulainen, Mikko Karttunen.   

Abstract

Understanding the fundamental properties of polymeric liquids remains a challenge in materials science and soft matter physics. Here, we present a simple and computationally efficient criterion for topological constraints, i.e., uncrossability of chains, in polymeric liquids using the dissipative particle dynamics (DPD) method. No new length scales or forces are added. To demonstrate that this approach really prevents chain crossings, we study a melt of linear homopolymers. We show that for short chains the model correctly reproduces Rouse-like dynamics whereas for longer chains the dynamics becomes reptational as the chain length is increased--something that is not attainable using standard DPD or other coarse-grained soft potential methods.

Entities:  

Year:  2007        PMID: 17500832     DOI: 10.1103/PhysRevE.75.036713

Source DB:  PubMed          Journal:  Phys Rev E Stat Nonlin Soft Matter Phys        ISSN: 1539-3755


  3 in total

1.  Multiscale simulation of ideal mixtures using smoothed dissipative particle dynamics.

Authors:  Nikolai D Petsev; L Gary Leal; M Scott Shell
Journal:  J Chem Phys       Date:  2016-02-28       Impact factor: 3.488

2.  Perspectives for the reconstruction of 3D chromatin conformation using single cell Hi-C data.

Authors:  Pavel I Kos; Aleksandra A Galitsyna; Sergey V Ulianov; Mikhail S Gelfand; Sergey V Razin; Alexander V Chertovich
Journal:  PLoS Comput Biol       Date:  2021-11-18       Impact factor: 4.475

3.  High-fidelity scaling relationships for determining dissipative particle dynamics parameters from atomistic molecular dynamics simulations of polymeric liquids.

Authors:  M H Nafar Sefiddashti; M Boudaghi-Khajehnobar; B J Edwards; B Khomami
Journal:  Sci Rep       Date:  2020-03-10       Impact factor: 4.379

  3 in total

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