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 Economou

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

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
JournalPolymer
Volume48
Issue number13
DOIs
Publication statusPublished - 15 Jun 2007
Externally publishedYes

Fingerprint

Chemical potential
Polyethylene
Macromolecules
Phase separation
Distribution functions
Polyethylenes
Thermodynamic properties
Molecular weight
Molecules
Chemical analysis
Temperature
Monte Carlo simulation

Keywords

  • Molecular simulation
  • Polymer thermodynamics
  • Polyolefins

ASJC Scopus subject areas

  • Polymers and Plastics
  • Organic Chemistry

Cite this

Calculation of the effect of macromolecular architecture on structure and thermodynamic properties of linear-tri-arm polyethylene blends from Monte Carlo simulation. / Rissanou, Anastassia N.; Peristeras, Loukas D.; Economou, Ioannis.

In: Polymer, Vol. 48, No. 13, 15.06.2007, p. 3883-3892.

Research output: Contribution to journalArticle

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