Crossover behavior in dilute polymer solutions: Square-well chains

L. Lue, S.B. Kiselev

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

Monte Carlo simulations for model polymer chains composed of hard spheres with square-well attractions were performed to find a precise relation between the parameters of a crossover theory and the parameters of the square-well chain. For sufficiently large bond lengths, there was a direct relation between the effective parameters of the crossover theory and the second- and third-virial coefficients of the square-well atoms. For the systems under study, the theta temperature is close to the Boyle temperature of the disconnected monomers, is mainly dependent on the details of the monomer-monomer interactions, and is only weakly dependent on the bond length of the chain. Above the theta temperature, the crossover theory is in good agreement with the simulation data. Near the theta point, the main effect of tricritical corrections is a shift in the critical amplitudes. Other effects are extremely small. The simulation data are consistent with the tricritical crossover theory. However, more precise data are needed to quantitatively test the tricritical crossover theory. (C) 1999 American Institute of Physics. [S0021-9606(99)50536-9].
LanguageEnglish
Pages5580-5592
Number of pages13
JournalJournal of Chemical Physics
Volume111
Issue number12
DOIs
Publication statusPublished - 22 Sep 1999

Fingerprint

square wells
Polymer solutions
crossovers
Monomers
Bond length
polymers
monomers
data simulation
Temperature
Polymers
virial coefficients
Atoms
attraction
temperature
shift
atoms
simulation
interactions

Keywords

  • conformational space renormalization
  • liquid-liquid equilibria
  • self-avoiding walks
  • thermodynamic perturbation-theory
  • monte- carlo simulation
  • 2nd virial-coefficient
  • domb-joyce model
  • theta-point
  • excluded-volume
  • 3 dimensions

Cite this

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title = "Crossover behavior in dilute polymer solutions: Square-well chains",
abstract = "Monte Carlo simulations for model polymer chains composed of hard spheres with square-well attractions were performed to find a precise relation between the parameters of a crossover theory and the parameters of the square-well chain. For sufficiently large bond lengths, there was a direct relation between the effective parameters of the crossover theory and the second- and third-virial coefficients of the square-well atoms. For the systems under study, the theta temperature is close to the Boyle temperature of the disconnected monomers, is mainly dependent on the details of the monomer-monomer interactions, and is only weakly dependent on the bond length of the chain. Above the theta temperature, the crossover theory is in good agreement with the simulation data. Near the theta point, the main effect of tricritical corrections is a shift in the critical amplitudes. Other effects are extremely small. The simulation data are consistent with the tricritical crossover theory. However, more precise data are needed to quantitatively test the tricritical crossover theory. (C) 1999 American Institute of Physics. [S0021-9606(99)50536-9].",
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Crossover behavior in dilute polymer solutions: Square-well chains. / Lue, L.; Kiselev, S.B.

In: Journal of Chemical Physics, Vol. 111, No. 12, 22.09.1999, p. 5580-5592.

Research output: Contribution to journalArticle

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AU - Kiselev, S.B.

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