Egorov Sergei A
Department of Chemistry, University of Virginia, Charlottesville, Virginia 22901, USA.
Soft Matter. 2022 Feb 2;18(5):1034-1043. doi: 10.1039/d1sm01722e.
A Density Functional Theory study is performed to analyze both bulk and interfacial properties of solvent-polymer binary mixtures. The effects of increasing polymer chain length on the bulk phase diagram morphology and interfacial tension are presented and compared to the prior simulation results. Good agreement between simulation and Density Functional Theory is found, including its ability to reproduce the density inversion phenomenon for highly asymmetric solvent-polymer binary mixtures. The data on the interfacial tensions is used to compute contact angles of the mixture at a planar wall, with particular focus on the wetting transition. The dependence of the wetting temperature on the polymer chain length and the mixture composition is analyzed in detail.
进行了一项密度泛函理论研究，以分析溶剂 - 聚合物二元混合物的体相和界面性质。给出了聚合物链长增加对体相相图形态和界面张力的影响，并与先前的模拟结果进行了比较。发现模拟结果与密度泛函理论之间具有良好的一致性，包括其再现高度不对称溶剂 - 聚合物二元混合物密度反转现象的能力。界面张力数据用于计算混合物在平面壁上的接触角，特别关注润湿转变。详细分析了润湿温度对聚合物链长和混合物组成的依赖性。
