Structural analysis of telechelic polymer solution using dissipative particle dynamics simulations

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

A telechelic polymer is an amphiphilic polymer that can form micellar structures when dissolved in water. A telechelic polymer solution shows viscoelastic behaviour owing to the formation of characteristic networks, i.e. loops, bridges and dangling chains. For industrial purposes, telechelic polymers have many applications as thickening agents, such as in paints and cosmetics. Thus, it is desirable to predict and control the rheological properties of telechelic polymers. However, detailed studies at the molecular level have not yet been performed. In this study, I use the dissipative particle dynamics (DPD) method to investigate the relationship between the characteristic structural properties and the molecular structure in telechelic polymer solutions. I show that the morphology of telechelic polymer solutions depends on the concentration and chain length, the distribution of the end-to-end distance, the mean square end-to-end distance, the mean square radius of gyration and the time-averaged mean square displacement. Although an effect of entanglement is important for properties of polymer melts, the polymer chain composed of DPD particles cannot reproduce it. Therefore, I compare telechelic polymer solutions with and without the segmental repulsive potential (SRP), which can simulate the effect of entanglement in DPD simulations. The results indicate that it is necessary to include the SRP in DPD simulations to correctly analyse the behaviour of telechelic polymer solutions.

Original languageEnglish
Pages (from-to)996-1001
Number of pages6
JournalMolecular Simulation
Volume41
Issue number10-12
DOIs
Publication statusPublished - 2015 Aug 13
Externally publishedYes

Fingerprint

Dissipative Particle Dynamics
Polymer Solution
Structural Analysis
Polymer solutions
structural analysis
Dynamic Simulation
Structural analysis
Polymers
Mean Square
Computer simulation
polymers
Entanglement
simulation
Viscoelastic Substances
Polymer Melts
Cosmetics
Polymer melts
Chain length
Paint
Structural Properties

Keywords

  • dissipative particle dynamics
  • micelle
  • self-assembly
  • telechelic polymer

ASJC Scopus subject areas

  • Chemistry(all)
  • Information Systems
  • Modelling and Simulation
  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Structural analysis of telechelic polymer solution using dissipative particle dynamics simulations. / Arai, Noriyoshi.

In: Molecular Simulation, Vol. 41, No. 10-12, 13.08.2015, p. 996-1001.

Research output: Contribution to journalArticle

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