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Mean field description of the structural heterogeneities in the region of cooperative diffusion
Computational Materials Science ( IF 3.1 ) Pub Date : 2020-06-01 , DOI: 10.1016/j.commatsci.2020.109682
Georgios Kritikos

Abstract A new mean-field description of the solid to liquid glass (SLG) transition, that incorporates the existence of cooperative rearranging regions (CRRs), is presented. Based on the concept that the cooperative diffusion is a bimodal process with one component being Arrhenius, a sigmoidal shape of the SLG cohesion energy is determined. Incorporation of the new mean-field idea into the Sanchez-Lacombe theory, allows for the first time the description of the free energy in the glassy region. In this way a definition of the size and the temperature dependence of CRRs is succeeded. The outcome is confirmed by a cluster analysis on simulated poly(ethylene) matrix. Moreover, an agreement with the experiment is verified by fitting of the SLG-Equation of State (EoS) with experimental PVT data. Our study, provides parameters for the mean-field description of various polymers, like: poly(styrene), poly(methyl methacrylate), poly(acrylic acid), poly(ethyl methacrylate), poly(methacrylic acid), atactic poly(propylene) and poly(carbonate).

中文翻译:

协同扩散区域结构异质性的平均场描述

摘要提出了一种新的固体到液体玻璃 (SLG) 转变的平均场描述,其中包含了协同重排区域 (CRR) 的存在。基于协同扩散是一个双峰过程的概念,其中一个分量是阿伦尼乌斯,确定了 SLG 内聚能的 sigmoidal 形状。将新的平均场思想纳入 Sanchez-Lacombe 理论,首次允许描述玻璃区域中的自由能。通过这种方式,成功定义了 CRR 的大小和温度依赖性。结果通过对模拟聚(乙烯)基质的聚类分析得到证实。此外,通过将 SLG 状态方程 (EoS) 与实验 PVT 数据拟合来验证与实验的一致性。我们的学习,
更新日期:2020-06-01
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