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首页> 外文期刊>The Journal of Chemical Physics >Thermodynamics of single polyethylene and polybutylene glycols with hydrogen-bonding ends: A transition from looped to open conformations
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Thermodynamics of single polyethylene and polybutylene glycols with hydrogen-bonding ends: A transition from looped to open conformations

机译：用氢键结合的单聚乙烯和聚丁二醇的热力学结束：从环路开放构象的过渡

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摘要

A variety of linear polymer precursors with hydrogen bonding motifs at both ends enable us to design supramolecular polymer systems with tailored macroscopic properties including self-healing. In this study, we investigate thermodynamic properties of single polyethylene and polybutylene glycols with hydrogen bonding motifs. In this context, we first build a coarse-grained model of building blocks of the supramolecular polymer system based on all-atom molecular structures. The density of states of the single precursor is obtained using the stochastic approximation Monte Carlo method. Constructing canonical partition functions from the density of states, we find the transition from looped to open conformations at transition temperatures which are non-monotonously changing with an increasing degree of polymerization due to the competition between chain stiffness and loop-forming entropy penalty. In the complete range of chain length under investigation, a coexistence of the looped and open morphologies at the transition temperature is shown regardless of whether the transition is first-order-like or continuous. Polyethylene and polybutylene glycols show similar behavior in all the thermodynamic properties but the transition temperature of the more flexible polybutylene glycol is shown to change more gradually. Published by AIP Publishing.
机译：在两端各种具有氢键基序线性的聚合物前体的使我们能够设计具有定制的宏观性质包括自愈超分子聚合物系统。在这项研究中，我们调查与氢键合基序的单聚和聚丁二醇的热力学性质。在这种情况下，我们首先构建构建基于全原子的分子结构的超分子聚合物系统的块的粗粒度模型。使用随机逼近蒙特卡罗方法获得单一前体的态密度。从状态密度构建规范分函数，我们找到了从过渡在过渡温度，这是由于链的刚度和环成形熵惩罚之间的竞争是非单调聚合程度的增加改变环回到开放构象。在受调查链长度的完整范围，在转变温度下的循环和打开形态的共存而不管所示的过渡是否是一阶状或连续的。聚乙烯和聚丁二醇显示在所有的热力学性质类似的行为，但示出了更灵活的聚丁二醇的转变温度更逐渐变化。通过AIP发布发布。

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