Temperature-induced crystallization in concentrated suspensions of multiarm star polymers: A molecular dynamics study

Anastassia N. Rissanou, Marianna Yiannourakou, Ioannis Economou, Ioannis A. Bitsanis

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

In this work, we study temperature-induced crystallization in dense suspensions of multiarm star polymers. This is a continuation of a previous study, which identified and studied the emergence of "glassy" amorphous states, in accordance with experimental observations. We performed molecular dynamics simulations on two types of star polymers: 128-arm stars and 64-arm stars dissolved in n -decane in the temperature range of 20-60 °C. These supramolecules are modeled as "soft spheres" interacting via a theoretically developed potential of mean field. Both systems attain a crystalline structure with the characteristics of a face-centered-cubic (fcc) crystal beyond a certain temperature. Kinetics is sensitive on initial configuration. Interestingly, kinetic trapping in "temporary" energy wells leads to highly crystalline structures, yet less ordered than their genuine equilibrium fcc structure. This complication illustrates the difficulty in reaching the equilibrium state, which is crystalline at high temperatures. A structural analysis of the final conformations is presented. The effect of size dispersity and star functionality of soft spheres on microstructure is also examined. Both factors influence crystallization and their effect is quantified by our study.

Original languageEnglish
Article number044905
JournalJournal of Chemical Physics
Volume124
Issue number4
DOIs
Publication statusPublished - 2006
Externally publishedYes

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Crystallization
Stars
Molecular dynamics
Suspensions
Polymers
crystallization
molecular dynamics
stars
polymers
Crystalline materials
kinetics
structural analysis
Temperature
temperature
trapping
Kinetics
microstructure
Structural analysis
Conformations
configurations

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Temperature-induced crystallization in concentrated suspensions of multiarm star polymers : A molecular dynamics study. / Rissanou, Anastassia N.; Yiannourakou, Marianna; Economou, Ioannis; Bitsanis, Ioannis A.

In: Journal of Chemical Physics, Vol. 124, No. 4, 044905, 2006.

Research output: Contribution to journalArticle

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