Poly(N-isopropylacrylamide)-Based Mixed Brushes: A Computer Simulation Study.
Poly(N-isopropylacrylamide)-Based Mixed Brushes: A Computer Simulation Study.
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DOI：
10.1021/am5076309
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发表时间：
2015-01
影响因子：
9.5
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
温度敏感的聚（N-异丙基丙烯酰胺）（PNIPAM）聚合物刷的固定分子量和接枝密度的软，非键相互作用和隐式溶剂的粗粒度模型的框架中建模。这个模型已经开发，以解决实验相关的，大的不变的聚合度，和非键相互作用表示通过三阶（维里）状态方程的扩展。相互作用参数的选择旨在模拟随着温度向下临界溶解温度（T（LCST））升高，PNIPAM在水中的膨胀行为。单组分刷的分子动力学模拟结果进行了比较实验数据。混合刷纳入少量和大量的接枝聚（乙二醇）聚合物，然后考虑。混合聚合物组分的混合刷温度变化的响应上的效果进行监测，并将结果与实验数据进行比较。最后，提出并研究了两种利用具有功能性和可开关端基的温敏混合聚合物刷触发生物分子的设计原则。这一工作有利于建立定性规则的设计，优化和理解的二元聚合物刷的生物工程目的。
Temperature-sensitive poly(N-isopropylacrylamide) (PNIPAM) polymer brushes of fixed molecular weight and grafting density are modeled in the framework of a coarse-grained model with soft, nonbonded interactions and an implicit solvent. This model has been developed 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 is intended to mimic the swelling behavior of PNIPAM in water as the temperature increases toward the lower critical solution temperature (T(LCST)). Results of molecular dynamics simulations for one component brushes are compared to experimental data. Mixed brushes incorporating small and large amounts of grafted poly(ethylene glycol) polymers are then considered. The effects of mixing polymer components on the response of the mixed brushes to temperature changes are monitored, and the results are compared to experimental data. In the end, two design principles for biomolecule triggering using temperature-sensitive mixed polymer brushes with functional and switchable end-groups are proposed and studied. This work is in favor of establishing qualitative rules for the design, optimization, and comprehension of binary polymer brushes for bioengineering purposes.