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Modeling Permeability in Multi-Phase Polymer Composites: A Critical Review of Semi-Empirical Approaches
Polymer Reviews ( IF 11.1 ) Pub Date : 2020-04-05 , DOI: 10.1080/15583724.2020.1743306
K. Prasad 1 , M. Nikzad 1 , I. Sbarski 1
Affiliation  

Permeation is a combination of diffusion and sorption phenomena. The extent of permeation (gas/vapor/liquid) through a composite polymer material is a function of several factors including the composition of the polymer, the nature, distribution, and spatial orientation of the different phases in the micro-structure of the matrix polymer and those of the fillers, etc. Typically, computational techniques such as Molecular Dynamics (MD) and Widom insertion are used to model the diffusion and sorption aspects of permeation respectively. However, there is a necessity to employ semi-empirical modeling to either benchmark or validate the computational results. Semi-empirical modeling, thus, offers a powerful pathway into predicting properties of composite polymers. The models themselves can be developed based on several separate but uniquely effective principles. In this review, several such categories of semi-empirical models are listed and the principles behind their development are discussed. An attempt has been made to study their corresponding effectiveness for modeling permeation in a wide range of multi-phase polymeric systems. Additionally, certain empirical models are also listed with the semi-empirical models in order to compare their respective efficacies when it comes to predicting permeant transport and related phenomena.



中文翻译:

多相聚合物复合材料的渗透性建模:半经验方法的批判性评论

渗透是扩散和吸附现象的结合。通过复合聚合物材料的渗透程度(气体/蒸汽/液体)是几个因素的函数,包括聚合物的组成,基体聚合物微观结构中不同相的性质,分布和空间取向通常,使用诸如分子动力学(MD)和Widom插入之类的计算技术分别对渗透的扩散和吸附方面进行建模。但是,有必要采用半经验建模来基准化或验证计算结果。因此,半经验建模为预测复合聚合物的性能提供了强有力的途径。模型本身可以基于几个独立但有效的原则进行开发。在这篇综述中,列出了几种此类的半经验模型,并讨论了其发展背后的原理。已经尝试研究它们在多种多相聚合物体系中对渗透进行建模的相应效力。另外,某些经验模型也与半经验模型一起列出,以便在预测渗透传输和相关现象时比较它们各自的功效。已经尝试研究它们在多种多相聚合物体系中对渗透进行建模的相应有效性。另外,某些经验模型也与半经验模型一起列出,以便在预测渗透传输和相关现象时比较它们各自的功效。已经尝试研究它们在多种多相聚合物体系中对渗透进行建模的相应有效性。另外,某些经验模型也与半经验模型一起列出,以便在预测渗透传输和相关现象时比较它们各自的功效。

更新日期:2020-04-05
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