Department of Chemical and Biological Engineering, University at Buffalo, Buffalo, New York 14260-4200, United States.
J Phys Chem B. 2021 Jul 29;125(29):8193-8204. doi: 10.1021/acs.jpcb.1c01966. Epub 2021 Jul 14.
We use molecular simulation to study the wetting behavior of antifouling polymer-tethered membranes. We obtain the interfacial properties (e.g., contact angle) of water at various temperatures for five polymer membranes, including a base polysulfone (PSF) membrane and four other PSF membranes grafted with antifouling polymers (two poly(ethylene glycol) (PEG) tethers and two zwitterionic tethers). We implement a coupled Monte Carlo (MC)/molecular dynamics (MD) approach to determine the interface potentials of water on the membrane surfaces in an efficient manner. Within this method, short MC and MD simulations are performed in cycles to collect the surface excess free energy of a thin water film on polymer membrane surfaces. Simulation results show that the grafting of zwitterionic tethers provides a more significant enhancement in the hydrophilicity of the PSF membrane than that of the PEG tethers. Water completely wets the surface of zwitterionic polymer membranes.
我们使用分子模拟研究了具有抗污性能的聚合物接枝膜的润湿行为。我们获得了五种聚合物膜（包括基础聚砜（PSF）膜和四种接枝有抗污聚合物的 PSF 膜，两种聚乙二醇（PEG）接枝和两种两性离子接枝）在不同温度下的水的界面性质（如接触角）。我们采用耦合蒙特卡罗（MC）/分子动力学（MD）方法以高效的方式确定膜表面上水的界面势。在该方法中，通过循环进行短 MC 和 MD 模拟，以收集聚合物膜表面上薄水膜的表面过剩自由能。模拟结果表明，两性离子接枝比对 PSF 膜的亲水性具有更显著的增强作用，而 PEG 接枝则不然。水完全润湿两性离子聚合物膜的表面。
