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Crystal, Fivefold and Glass Formation in Clusters of Polymers Interacting with the Square Well Potential

机译:晶体,五倍和玻璃形成,聚合物簇与平方井电位相互作用

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摘要

We present results, from Monte Carlo (MC) simulations, on polymer systems of freely jointed chains with spherical monomers interacting through the square well potential. Starting from athermal packings of chains of tangent hard spheres, we activate the square well potential under constant volume and temperature corresponding effectively to instantaneous quenching. We investigate how the intensity and range of pair-wise interactions affected the final morphologies by fixing polymer characteristics such as average chain length and tolerance in bond gaps. Due to attraction chains are brought closer together and they form clusters with distinct morphologies. A wide variety of structures is obtained as the model parameters are systematically varied: weak interactions lead to purely amorphous clusters followed by well-ordered ones. The latter include the whole spectrum of crystal morphologies: from virtually perfect hexagonal close packed (HCP) and face centered cubic (FCC) crystals, to random hexagonal close packed layers of single stacking direction of alternating HCP and FCC layers, to structures of mixed HCP/FCC character with multiple stacking directions and defects in the form of twins. Once critical values of interaction are met, fivefold-rich glassy clusters are formed. We discuss the similarities and differences between energy-driven crystal nucleation in thermal polymer systems as opposed to entropy-driven phase transition in athermal polymer packings. We further calculate the local density of each site, its dependence on the distance from the center of the cluster and its correlation with the crystallographic characteristics of the local environment. The short- and long-range conformations of chains are analyzed as a function of the established cluster morphologies.
机译:我们目前的研究结果,从蒙特卡洛(MC)模拟,与球形的单体通过所述势阱进行交互自由接合链的聚合物体系。从切线硬球链的无热包装开始,我们启动在恒定体积和温度有效应于瞬时淬火势阱。我们研究了成对的相互作用的强度和范围如何通过固定如在粘接间隙的平均链长和聚合物耐受特性的影响的最终形态。由于引力链彼此靠近,他们形成具有不同形态的集群。作为模型参数被系统地改变获得各种各样结构的:弱相互作用导致纯无定形的簇随后良好有序的。后者包括晶体形态的整个光谱:从几乎完美密排六方(HCP)和面心立方(FCC)晶体,以随机密排六方交替HCP和FCC层的单一层叠方向的层,以混合HCP的结构/ FCC字符与孪晶的形式的多个堆叠方向和缺陷。一旦相互作用的临界值都满足,形成丰富的五倍玻集群。我们将讨论在热聚合物系统的相似性和能量驱动晶体成核之间的差异,而不是在无热聚合物填料熵驱动的相变。我们进一步计算每个站点,其对从集群的中心和其与本地环境的结晶特性的相关性的距离依赖性的局部密度。链的短期和长期的构象进行了分析作为所建立的簇形态的功能。

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