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首页> 外文期刊>Polymer: The International Journal for the Science and Technology of Polymers >Structural properties of hydrophilic polymeric chains bearing covalently-linked hydrophobic substituents: Exploring the effects of chain length, fractional loading and hydrophobic interaction strength with coarse grained potentials and Monte Carlo simulations
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Structural properties of hydrophilic polymeric chains bearing covalently-linked hydrophobic substituents: Exploring the effects of chain length, fractional loading and hydrophobic interaction strength with coarse grained potentials and Monte Carlo simulations

机译：带有共价连接的疏水取代基的亲水性聚合物链的结构特性：探索链长，部分负载和疏水相互作用强度与粗粒电势和蒙特卡洛模拟的影响

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摘要

Chemical and physical properties of polymeric species in solution strongly depend on their structure, which can be modulated by covalently linking substituents of different solubility. In this work, the effect of changing the interaction strength and fractional loading of hydrophobic substituents on semi-flexible hydrophilic polymers of varying chain length is studied by means of Monte Carlo simulations and coarse grained model potentials. The latter are chosen in order to provide a more factual representation of a chain in diluted solution, introducing substituent flexibility and realistic torsional and bending potentials. Upon increasing the number and the interaction strength of the substituents, our results indicate a less steep rise of the chain gyration radius and " end to end" distance for the chain length than predicted for an unsubstituted polymer in an almost good solvent. Moreover, a " disordered to compact" structural transition appears. In parallel, the formation of hydrophobic nuclei and the consequent appearance of flexible polymer loops grafted to the semi-rigid cores is witnessed. The core formation resembles a nucleation phenomenon, where the change in the interaction between the substituents modulates the free energy surface for the aggregation process similarly to the change in chemical potential. Interestingly, it has been found that a single chain containing a sufficiently high number of interacting substituents may give rise to the formation of multiple cores, suggesting that the chain stiffness may play a role in defining the structure of the free energy minimum.
机译：溶液中聚合物种类的化学和物理性质在很大程度上取决于其结构，可以通过共价连接不同溶解度的取代基来调节其结构。在这项工作中，通过蒙特卡罗模拟和粗粒模型势研究了改变疏水性取代基的相互作用强度和分担载荷对链长不同的半柔性亲水聚合物的影响。选择后者是为了在稀释溶液中提供更真实的链表示，从而引入取代基的柔韧性以及实际的扭转和弯曲势能。通过增加取代基的数量和相互作用强度，我们的结果表明，在几乎良好的溶剂中，链旋转半径和链长的“端对端”距离的上升幅度要比未取代聚合物的预测幅度小。此外，出现了“无序压缩”的结构转变。同时，可以看到疏水核的形成以及接枝到半刚性核上的柔性聚合物环的出现。核的形成类似于成核现象，其中取代基之间相互作用的变化类似于化学势的变化，对聚集过程调节自由能表面。有趣的是，已经发现，包含足够数量的相互作用取代基的单链可引起多个核的形成，这表明链刚度可在定义自由能最小值的结构中起作用。

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