Midya Jiarul, Egorov Sergei A, Binder Kurt, Nikoubashman Arash
Theoretical Soft Matter and Biophysics, Institute for Advanced Simulation and Institute of Complex Systems, Forschungszentrum Jülich, 52425 Jülich, Germany.
Institute of Physics, Johannes Gutenberg University Mainz, Staudingerweg 7, 55128 Mainz, Germany.
J Chem Phys. 2022 Jan 28;156(4):044901. doi: 10.1063/5.0077303.
Wetting and drying phenomena are studied for flexible and semiflexible polymer solutions via coarse-grained molecular dynamics simulations and density functional theory calculations. This study is based on the use of Young's equation for the contact angle, determining all relevant surface tensions from the anisotropy of the pressure tensor. The solvent quality (or effective temperature, equivalently) is varied systematically, while all other interactions remain unaltered. For flexible polymers, the wetting transition temperature T increases monotonically with chain length N, while the contact angle at temperatures far below T is independent of N. For semiflexible polymer solutions, T varies non-monotonically with the persistence length: Initially, T increases with increasing chain stiffness and reaches a maximum, but then a sudden drop of T is observed, which is associated with the isotropic-nematic transition of the system.
通过粗粒化分子动力学模拟和密度泛函理论计算，研究了柔性和半柔性聚合物溶液的干湿现象。本研究基于使用杨氏方程计算接触角，从压力张量的各向异性确定所有相关表面张力。系统地改变溶剂质量（或等效的有效温度），而所有其他相互作用保持不变。对于柔性聚合物，润湿转变温度T随链长N单调增加，而在远低于T的温度下接触角与N无关。对于半柔性聚合物溶液，T随持久长度非单调变化：最初，T随着链刚度的增加而增加并达到最大值，但随后观察到T突然下降，这与系统的各向同性-向列相转变有关。
