Functional Poly(N-isopropylacrylamide)/Poly(acrylic acid) Mixed Brushes for Controlled Manipulation of Nanoparticles
Functional Poly(N-isopropylacrylamide)/Poly(acrylic acid) Mixed Brushes for Controlled Manipulation of Nanoparticles
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DOI：
10.1021/acs.macromol.6b00535
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发表时间：
2016-07
期刊：
影响因子：
5.5
通讯作者：
F. Léonforté;M. Müller
中科院分区：
文献类型：
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作者：
F. Léonforté;M. Müller
使用具有软、非键相互作用和隐式溶剂的粗粒模型的分子动力学模拟来研究由聚（N-异丙基丙烯酰胺）[PNIPAm] 和聚（丙烯酸）[PAA] 聚合物组成的混合刷的温度和 pH 敏感响应。该模型的开发是为了解决实验相关的、大的不变聚合度，并且非键相互作用通过状态方程的三阶维里展开来表达。 PNIPAm 相互作用参数的选择模拟了随着温度向较低临界溶液温度 TLCST 升高而在水中的溶胀行为，并且该模型捕获了 PAA 在固定离子强度 (IS) 下的 pH 依赖性响应。对于这种情况，采用溶剂介导的 Flory-Huggins 参数来重现均聚物刷的实验 pH 膨胀。考虑了包含不同量 PAA 的混合刷，以及混合聚合物对混合刷响应的影响...
Molecular dynamics simulations of a coarse-grained model with soft, nonbonded interactions and implicit solvent are used to study the temperature- and pH-sensitive response of mixed brushes composed of poly(N-isopropylacrylamide) [PNIPAm] and poly(acrylic acid) [PAA] polymers. The model is developed in order to address experimentally relevant, large invariant degrees of polymerization, and nonbonded interactions are expressed via a third-order virial expansion of the equation of state. The choice of interaction parameters for PNIPAm mimics the swelling behavior in water as the temperature increases toward the lower critical solution temperature, TLCST, and the model captures the pH-dependent response of PAA at fixed ionic strength (IS). For this case, the solvent-mediated Flory–Huggins parameter is adapted to reproduce the experimental pH swelling of the homopolymer brush. Mixed brushes incorporating various amounts of PAA are considered, and the effect of mixing polymers on the response of the mixed brus...