两性离子聚合物水合的分子洞察,Molecular Systems Design & Engineering

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两性离子聚合物水合的分子洞察
Molecular Systems Design & Engineering ( IF 3.2 ) Pub Date : 2023-04-03 , DOI: 10.1039/d3me00020f
Sara A. Tolba ₁ , Wenjie Xia _{2,

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Affiliation

防止冰在固体表面形成和积聚一直是各种工程和技术应用面临的巨大挑战。近年来，两性离子聚合物涂层的新发展因其优异的防冰性能（即有效减少冰的形成和粘附）而受到广泛关注，使其成为防冰涂层应用的理想材料候选者。在这项研究中，我们采用密度泛函理论 (DFT) 来探索两种具有代表性的两性离子聚合物的水合行为，即，聚（磺基甜菜碱 - 甲基丙烯酸酯）（polySB）和聚（2-甲基丙烯酰氧乙基 - 磷酰胆碱）（polyMPC）。通过晶体轨道汉密尔顿布居数 (COHP) 的详细键合分析，我们的结果表明水分子中的氢原子与聚合物阴离子基团的聚合物氧原子之间存在强相互作用和共价键。电子部分态密度 (PDOS)、Bader 电荷分析和能量计算进一步证明了水-聚合物键的物理和化学性质。有趣的是，我们的建模结果还表明，添加更多的水分子会降低吸附的水分子与聚合物之间的键合稳定性。这种诱导的键不稳定性，连同聚合物的亲水特性，表明键合水分子的连续缔合和解离是解释抑制水合层水聚集的关键机制。我们的研究结果揭示了水合行为的分子机制，为了解水-聚合物相互作用的物理化学性质提供了宝贵的见解，为下一代防冰材料的设计铺平了道路。

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Molecular insights into the hydration of zwitterionic polymers

Preventing ice formation and accumulation on solid surfaces has been a great challenge to address for various engineering and technological applications. Recently, the new development of zwitterionic polymer coatings attracted a lot of attention due to their excellent anti-icing performance (i.e., effectively reducing ice formation and adhesion), making them ideal material candidates for anti-icing coating applications. In this study, we employ density functional theory (DFT) to explore the hydration behaviors of two representative zwitterionic polymers, i.e., poly(sulfobetaine-methacrylate) (polySB) and poly(2-methacryloxoethyl-phosphorylcholine) (polyMPC). Through detailed bonding analysis by crystal orbital Hamilton populations (COHP), our results indicate strong interaction and covalent-nature bonds between the hydrogen atoms in water molecules and polymers' oxygen atoms of the anionic group of the polymer. Electron partial density of states (PDOS), Bader charge analysis, and energy calculations further demonstrate the physical and chemical nature of the water–polymer bonds. Interestingly, our modeling results also reveal that the addition of more water molecules will decrease the bonding stability of the bond between adsorbed water molecules to the polymer. Such induced bond instability, along with the polymer's hydrophilic character, suggests that continuous association and dissociation of bonded water molecules serve as the key mechanism which explains the inhibition of water clustering of the hydration layer. Our findings provide valuable insights into the physiochemical nature of water–polymer interaction by unveiling the molecular mechanism of hydration behavior, paving the way for design of next-generation anti-icing materials.

更新日期：2023-04-03

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