### Abstract

The static properties of continuum, multichain systems are investigated by a "reptation" Monte Carlo algorithm. All beads interact via a repulsive (shifted) Lennard-Jones potential. In addition, nearest neighbors along chains are linked by a quasiharmonic potential which permits limited pair extensions. Chain lengths of 5, 10, 20, 32, 50, and 70 beads have been studied. Studies at densities of 0.1, 0.3, and 0.5 demonstrate that chain dimensions are compressed as the concentration is increased. Both the mean square end-to-end distance, 〈R^{2}〉, and the mean square radius of gyration, 〈S^{2}〉, have a power law dependence upon l-1, the number of bonds, with exponent approximately 1.16 for ρ=0.1 and 1.07 for ρ=0.3 and 0.5. 〈R^{2}〉 and 〈S^{2}〉 scale with density as ρ^{-γ} where γ∼-0.22±0.02 for long chains, in reasonable agreement with the scaling prediction of -0.25. The asphericity ratios, the pair correlation functions of the center of masses, and the extent of chain overlaps indicate the nonideal behavior of these systems.

Original language | English (US) |
---|---|

Pages (from-to) | 3228-3235 |

Number of pages | 8 |

Journal | The Journal of chemical physics |

Volume | 72 |

Issue number | 5 |

State | Published - Dec 1 1979 |

Externally published | Yes |

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### ASJC Scopus subject areas

- Physics and Astronomy(all)
- Physical and Theoretical Chemistry

### Cite this

*The Journal of chemical physics*,

*72*(5), 3228-3235.

**Investigations of static properties of model bulk polymer fluids.** / Bishop, Marvin; Ceperley, David M; Frisch, H. L.; Kalos, M. H.

Research output: Contribution to journal › Article

*The Journal of chemical physics*, vol. 72, no. 5, pp. 3228-3235.

}

TY - JOUR

T1 - Investigations of static properties of model bulk polymer fluids

AU - Bishop, Marvin

AU - Ceperley, David M

AU - Frisch, H. L.

AU - Kalos, M. H.

PY - 1979/12/1

Y1 - 1979/12/1

N2 - The static properties of continuum, multichain systems are investigated by a "reptation" Monte Carlo algorithm. All beads interact via a repulsive (shifted) Lennard-Jones potential. In addition, nearest neighbors along chains are linked by a quasiharmonic potential which permits limited pair extensions. Chain lengths of 5, 10, 20, 32, 50, and 70 beads have been studied. Studies at densities of 0.1, 0.3, and 0.5 demonstrate that chain dimensions are compressed as the concentration is increased. Both the mean square end-to-end distance, 〈R2〉, and the mean square radius of gyration, 〈S2〉, have a power law dependence upon l-1, the number of bonds, with exponent approximately 1.16 for ρ=0.1 and 1.07 for ρ=0.3 and 0.5. 〈R2〉 and 〈S2〉 scale with density as ρ-γ where γ∼-0.22±0.02 for long chains, in reasonable agreement with the scaling prediction of -0.25. The asphericity ratios, the pair correlation functions of the center of masses, and the extent of chain overlaps indicate the nonideal behavior of these systems.

AB - The static properties of continuum, multichain systems are investigated by a "reptation" Monte Carlo algorithm. All beads interact via a repulsive (shifted) Lennard-Jones potential. In addition, nearest neighbors along chains are linked by a quasiharmonic potential which permits limited pair extensions. Chain lengths of 5, 10, 20, 32, 50, and 70 beads have been studied. Studies at densities of 0.1, 0.3, and 0.5 demonstrate that chain dimensions are compressed as the concentration is increased. Both the mean square end-to-end distance, 〈R2〉, and the mean square radius of gyration, 〈S2〉, have a power law dependence upon l-1, the number of bonds, with exponent approximately 1.16 for ρ=0.1 and 1.07 for ρ=0.3 and 0.5. 〈R2〉 and 〈S2〉 scale with density as ρ-γ where γ∼-0.22±0.02 for long chains, in reasonable agreement with the scaling prediction of -0.25. The asphericity ratios, the pair correlation functions of the center of masses, and the extent of chain overlaps indicate the nonideal behavior of these systems.

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M3 - Article

VL - 72

SP - 3228

EP - 3235

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 5

ER -