防污两性离子材料的水合行为,Chemical Science

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防污两性离子材料的水合行为
Chemical Science ( IF 7.6 ) Pub Date : 2023-06-06 , DOI: 10.1039/d3sc01977b
Pranab Sarker ₁ , Tieyi Lu ₂ , Di Liu ₃ , Guangyao Wu ₂ , Hanning Chen ₄ , Md Symon Jahan Sajib ₁ , Shaoyi Jiang ₃ , Zhan Chen ₂ , Tao Wei ₁

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两性离子材料已成为许多应用的高效超低污垢材料，但抗污垢的潜在机制仍不清楚。利用从头算分子动力学模拟和表面敏感和频产生振动光谱，我们研究了两性离子材料的水合行为，包括三甲胺-N-氧化物（TMAO）和不同电荷分离距离的羧基甜菜碱，以了解它们的抗污染机制并提供改进性能的设计原理。我们的研究表明，氢键、净电荷和偶极矩之间的相互作用对于两性离子材料的防污能力至关重要。由于增加了静电和感应相互作用、电荷转移和改善的结构稳定性，两性离子间距的缩短增强了与水的氢键结合，从而防止生物分子附着。此外，缩短的电荷分离降低了具有固有近中性净电荷的两性离子材料的偶极矩，减少了它们与生物污垢的静电和偶极-偶极相互作用，并增加了它们的抗污垢能力。

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Hydration behaviors of nonfouling zwitterionic materials

Zwitterionic materials have emerged as highly effective ultralow fouling materials for many applications, however the underlying mechanism of fouling resistance remains unclear. Using ab initio molecular dynamics simulations and surface-sensitive sum frequency generation vibrational spectroscopy, we studied the hydration behaviors of zwitterionic materials, including trimethylamine-N-oxide (TMAO) and carboxybetaines of different charge-separation distances, to understand their fouling-resistant mechanism and provide a design principle for improved performance. Our study reveals that the interplay among hydrogen bonding, net charge, and dipole moment is crucial to the fouling-resistant capabilities of zwitterionic materials. Shortening of the zwitterionic spacing strengthens hydrogen bonding with water against biomolecule attachment due to the increased electrostatic and induction interactions, charge transfer, and improved structural stability. Moreover, the shortened charge separation reduces the dipole moment of zwitterionic materials with an intrinsic near-neutral net charge, decreasing their electrostatic and dipole–dipole interactions with biofoulers, and increasing their resistance to fouling. Compared to carboxybetaine compounds, TMAO has the shortest zwitterionic spacing and exhibits the strongest hydrogen bonding, the smallest net charge, and the minimum dipole moment, making it an excellent nonfouling material.

更新日期：2023-06-06

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