Connecting Theory and Experiment To Understand Miscibility in Polymer and Small Molecule Mixtures
Connecting Theory and Experiment To Understand Miscibility in Polymer and Small Molecule Mixtures
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连接理论和实验来了解聚合物和小分子混合物的混溶性
DOI：
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发表时间：
2014
期刊：
影响因子：
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通讯作者：
Ronald P White
中科院分区：
文献类型：
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作者：
J. Lipson;Ronald P White
在这篇文章中，我们讨论了我们的局部关联晶格(LCL)理论在小分子(例如简单烷烃)、离子液体以及聚合物熔体和混合物中的应用。该理论采用可压缩晶格模型(片段和空位)，结合基于积分方程式的最近邻片段-片段概率(“局部”关联)，得到了适用于模拟气体和液体聚集状态下流体和流体混合物热力学性质的解析解(例如，简单的三参数状态方程)。该理论结合了一组物理上有意义的分子参数，这些参数是可转移的，已经被证明可以捕捉和预测基本的热力学行为。该模型可用于研究纯体系和混合体系从压力-体积-温度行为到相平衡的全光谱热力学性质。文中所讨论的应用包括波纹、波纹和波纹等。
In this article, we discuss applications of our locally correlated lattice (LCL) theory to problems involving small molecules (e.g., simple alkanes), ionic liquids, and polymer melts and blends. The theory employs a compressible lattice model (segments and vacancies) combined with integral equation-based nearest neighbor segment–segment probabilities (“local” correlations) leading to analytic solutions (e.g., a simple three-parameter equation of state) that are applicable for modeling the thermodynamic properties of fluids and fluid mixtures in both gas and liquid states of aggregation. The theory incorporates a physically meaningful set of molecular parameters that are transferable and that have been shown both to capture and to predict fundamental thermodynamic behavior. The model can be used to study the full spectrum of thermodynamic properties, ranging from pressure–volume–temperature behavior to phase equilibria for pure and mixed systems. The applications discussed in this paper, which encompass bo...