### Abstract

Language | English |
---|---|

Pages | 5580-5592 |

Number of pages | 13 |

Journal | Journal of Chemical Physics |

Volume | 111 |

Issue number | 12 |

DOIs | |

Publication status | Published - 22 Sep 1999 |

### Fingerprint

### 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

*Journal of Chemical Physics*,

*111*(12), 5580-5592. https://doi.org/10.1063/1.479816

}

*Journal of Chemical Physics*, vol. 111, no. 12, pp. 5580-5592. https://doi.org/10.1063/1.479816

**Crossover behavior in dilute polymer solutions: Square-well chains.** / Lue, L.; Kiselev, S.B.

Research output: Contribution to journal › Article

TY - JOUR

T1 - Crossover behavior in dilute polymer solutions: Square-well chains

AU - Lue, L.

AU - Kiselev, S.B.

N1 - English Article 234VC J CHEM PHYS

PY - 1999/9/22

Y1 - 1999/9/22

N2 - 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].

AB - 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].

KW - conformational space renormalization

KW - liquid-liquid equilibria

KW - self-avoiding walks

KW - thermodynamic perturbation-theory

KW - monte- carlo simulation

KW - 2nd virial-coefficient

KW - domb-joyce model

KW - theta-point

KW - excluded-volume

KW - 3 dimensions

UR - http://jcp.aip.org/resource/1/jcpsa6/v111/i12/p5580_s1?isAuthorized=no

U2 - 10.1063/1.479816

DO - 10.1063/1.479816

M3 - Article

VL - 111

SP - 5580

EP - 5592

JO - Journal of Chemical Physics

T2 - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 12

ER -