两性离子改性纳米凝胶对温度和离子强度的响应：耗散粒子动力学模拟,Langmuir

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两性离子改性纳米凝胶对温度和离子强度的响应：耗散粒子动力学模拟
Langmuir ( IF 3.7 ) Pub Date : 2023-09-15 , DOI: 10.1021/acs.langmuir.3c01875
Zhaohong Miao ₁ , Lanlan Qin ₁ , Zhaoxi Zhou ₁ , Meng Zhou ₁ , Heqing Fu ₁ , Lizhi Zhang ₁ , Jian Zhou ₁

Affiliation

探讨了纳米凝胶聚（正异丙基丙烯酰胺）（p（NIPAm））和两性离子改性纳米凝胶聚（正异丙基丙烯酰胺-磺基甜菜碱甲基丙烯酸酯）（p（NIPAm- co -SBMA））的自组装和刺激响应特性通过耗散粒子动力学模拟。模拟结果表明，对于两种类型的纳米凝胶，聚合物浓度为 5-10% 时有利于形成球形纳米凝胶。当链长（L）从10延长至40时，纳米凝胶的尺寸增大。p(NIPAm)纳米凝胶表现出热响应性；当它切换到亲水状态时，纳米凝胶会膨胀，反之亦然。两性离子修饰的纳米凝胶p(NIPAm- co -SBMA)同时具有温度响应性和离子强度响应性。在293 K时，亲水性p(NIPAm)和超亲水性聚磺基甜菜碱甲基丙烯酸酯(pSBMA)都可以出现在纳米凝胶的外表面上；然而，在 318 K 时，超亲水性 pSBMA 位于外表面上，覆盖疏水性 p(NIPAm) 核心。随着温度升高，纳米凝胶会收缩并始终保持防污性能。盐响应性能可以通过纳米凝胶的尺寸来体现；由于离子条件抑制了两性离子 pSBMA 的收缩，因此盐水系统中纳米凝胶的体积大于无盐系统中的体积。这项工作在分子水平上展示了两性离子修饰的 pNIPAm 纳米凝胶的温度响应和盐响应行为，并为防污纳米凝胶设计提供了指导。

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Zwitterion-Modified Nanogel Responding to Temperature and Ionic Strength: A Dissipative Particle Dynamics Simulation

The self-assembly and stimuli-responsive properties of nanogel poly(n-isopropylacrylamide) (p(NIPAm)) and zwitterion-modified nanogel poly(n-isopropylacrylamide-co-sulfobetainemethacrylate) (p(NIPAm-co-SBMA)) were explored by dissipative particle dynamics simulations. Simulation results reveal that for both types of nanogel, it is beneficial to form spherical nanogels at polymer concentrations of 5–10%. When the chain length (L) elongates from 10 to 40, the sizes of the nanogels enlarge. As for the p(NIPAm) nanogel, it shows thermoresponsiveness; when it switches to the hydrophilic state, the nanogel swells, and vice versa. The zwitterion-modified nanogel p(NIPAm-co-SBMA) possesses thermoresponsiveness and ionic strength responsiveness concurrently. At 293 K, both hydrophilic p(NIPAm) and superhydrophilic polysulfobetaine methacrylate (pSBMA) could appear on the outer surface of the nanogel; however, at 318 K, superhydrophilic pSBMA is on the outer surface to cover the hydrophobic p(NIPAm) core. As the temperature rises, the nanogel shrinks and remains antifouling all through. The salt-responsive property can be reflected by the nanogel size; the volumes of the nanogels in saline systems are larger than those in salt-free systems as the ionic condition inhibits the shrinkage of the zwitterionic pSBMA. This work exhibits the temperature-responsive and salt-responsive behavior of zwitterion-modified-pNIPAm nanogels at the molecular level and provides guidance in antifouling nanogel design.

更新日期：2023-09-15

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