Calculation of the effect of macromolecular architecture on structure and thermodynamic properties of linear-tri-arm polyethylene blends from Monte Carlo simulation

Anastassia N. Rissanou, Loukas D. Peristeras, Ioannis G. Economou

Research output: Contribution to journalArticle

6 Citations (Scopus)


A Monte Carlo simulation formalism proposed recently [Peristeras et al. Macromolecules 2007;40:2904-14] is applied here to linear-tri-arm polyethylene blends using atomistic models. Elementary Monte Carlo moves for long chain and branched molecules are used and shown to result in efficient relaxation of long chains. The effect of chain and arm molecular weight and of temperature on the structure and thermodynamic properties of blends is examined. Chemical potential versus composition diagrams are drawn in order to assess the non-ideality of mixing that may lead to phase separation. All of the blends examined are shown to be fully miscible. The microscopic blend structure is examined by calculating the radial distribution function. Finally, the radii of gyration of linear and branched chains are calculated and scaling exponents are evaluated.

Original languageEnglish
Pages (from-to)3883-3892
Number of pages10
Issue number13
Publication statusPublished - 15 Jun 2007



  • Molecular simulation
  • Polymer thermodynamics
  • Polyolefins

ASJC Scopus subject areas

  • Organic Chemistry
  • Polymers and Plastics
  • Materials Chemistry

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