We report Monte Carlo simulations of a lattice-polymer model that can account for both polymer crystallization and liquid–liquid demixing in solutions of semiflexible homopolymers. In our model, neighboring polymer segments can have isotropic interactions that affect demixing, and anisotropic interactions that are responsible for freezing. However, our simulations show that the isotropic interactions also have a noticeable effect on the freezing curve, as do the anisotropic interactions on demixing. As the relative strength of the isotropic interactions is reduced, the liquid–liquid demixing transition disappears below the freezing curve. A simple extended Flory–Huggins theory accounts quite well for the phase behavior observed in the simulations.
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8 June 2003
Research Article|
June 08 2003
Lattice-model study of the thermodynamic interplay of polymer crystallization and liquid–liquid demixing
Wenbing Hu;
Wenbing Hu
FOM Institute for Atomic and Molecular Physics, Kruislaan 407, 1098 SJ Amsterdam, The Netherlands
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Daan Frenkel;
Daan Frenkel
FOM Institute for Atomic and Molecular Physics, Kruislaan 407, 1098 SJ Amsterdam, The Netherlands
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Vincent B. F. Mathot
Vincent B. F. Mathot
DSM Research, P.O. Box 18, Geleen, The Netherlands
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J. Chem. Phys. 118, 10343–10348 (2003)
Article history
Received:
January 14 2003
Accepted:
March 13 2003
Citation
Wenbing Hu, Daan Frenkel, Vincent B. F. Mathot; Lattice-model study of the thermodynamic interplay of polymer crystallization and liquid–liquid demixing. J. Chem. Phys. 8 June 2003; 118 (22): 10343–10348. https://doi.org/10.1063/1.1572462
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