Lattice-model study of the thermodynamic interplay of polymer crystallization and liquid-liquid demixing
Lattice-model study of the thermodynamic interplay of polymer crystallization and liquid-liquid demixing
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DOI：
10.1063/1.1572462
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发表时间：
2002-06
影响因子：
4.4
通讯作者：
Wenbing Hu;D. Frenkel;V. Mathot
中科院分区：
文献类型：
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作者：
Wenbing Hu;D. Frenkel;V. Mathot
我们报告了晶格-聚合物模型的蒙特卡罗模拟，该模型可以解释半柔性均聚物溶液中的聚合物结晶和液-液脱混。在我们的模型中，相邻的聚合物片段可以具有影响脱混的各向同性相互作用，以及负责冻结的各向异性相互作用。然而，我们的模拟表明，各向同性相互作用对冻结曲线也有明显的影响，各向异性相互作用对脱混也有明显的影响。随着各向同性相互作用的相对强度降低，液-液脱混转变在冻结曲线以下消失。一个简单的扩展弗洛里-哈金斯理论很好地解释了模拟中观察到的相行为。
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.