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 |
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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
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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 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 -