局部链刚度对熔体低聚物结晶的影响

IF 3.1 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Physical Review Materials Pub Date : 2024-07-23 DOI:10.1103/physrevmaterials.8.075606
Pierre Kawak, Christopher Akiki, Douglas R. Tree
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引用次数: 0

摘要

虽然通过分子模拟对聚合物晶体从熔体中成核的过程进行了广泛研究,但聚合物模型和模拟结晶条件的差异导致了看似矛盾的结果。我们利用 Wang-Landau 蒙特卡洛模拟计算了低聚物熔体的低温相图,从而解决了这一争议。根据局部弯曲刚度势的不同,可能存在两种性质不同的结晶机制。具有离散弯曲势的聚合物通过单步机制结晶,而具有连续弯曲势的聚合物可通过包括中间向列相的两步机制结晶。其他模型差异可使用有效体积分数和按弯曲刚度缩放的温度来定量解释。这些结果表明,熔体至少存在两种成核普遍性,而局部链刚度是成核机制的关键决定因素。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

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Effect of local chain stiffness on oligomer crystallization from a melt
While the process by which a polymer crystal nucleates from the melt has been extensively studied via molecular simulation, differences in polymer models and simulated crystallization conditions have led to seemingly contradictory results. We make steps to resolve this controversy by computing low-temperature phase diagrams of oligomer melts using Wang-Landau Monte Carlo simulations. Two qualitatively different crystallization mechanisms are possible depending on the local bending stiffness potential. Polymers with a discrete bending potential crystallize via a single-step mechanism, whereas polymers with a continuous bending potential can crystallize via a two-step mechanism that includes an intermediate nematic phase. Other model differences can be quantitatively accounted for using an effective volume fraction and a temperature scaled by the bending stiffness. These results suggest that at least two universality classes of nucleation exist for melts and that local chain stiffness is a key determining factor in the mechanism of nucleation.
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来源期刊
Physical Review Materials
Physical Review Materials Physics and Astronomy-Physics and Astronomy (miscellaneous)
CiteScore
5.80
自引率
5.90%
发文量
611
期刊介绍: Physical Review Materials is a new broad-scope international journal for the multidisciplinary community engaged in research on materials. It is intended to fill a gap in the family of existing Physical Review journals that publish materials research. This field has grown rapidly in recent years and is increasingly being carried out in a way that transcends conventional subject boundaries. The journal was created to provide a common publication and reference source to the expanding community of physicists, materials scientists, chemists, engineers, and researchers in related disciplines that carry out high-quality original research in materials. It will share the same commitment to the high quality expected of all APS publications.
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