Prediction of Self-Diffusivity in Multicomponent Polymeric Systems Using Shell-Like Free Volume Theory
Prediction of Self-Diffusivity in Multicomponent Polymeric Systems Using Shell-Like Free Volume Theory
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DOI：
10.1021/ie101299q
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发表时间：
2010-10
影响因子：
4.2
通讯作者：
H. Ohashi;Taichi Ito;Takeo Yamaguchi
中科院分区：
文献类型：
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作者：
H. Ohashi;Taichi Ito;Takeo Yamaguchi
建立了多组分聚合物体系的类壳自由体积理论。聚合物体系中的分子扩散运动是由大量微观分子与相邻分子的碰撞引起的。为了体现这一理念，壳状自由体积被定义为分子碰撞产生的渗透分子周围的自由空间。分子碰撞的共同描述允许类壳自由体积理论包括多组分系统。该理论的一个优点是可以只使用组分的纯组分参数，而不使用任意参数或经验方程来估计多组分聚合物体系中的分子自扩散率。所需的参数可以从粘弹性和量子化学计算中得到。此外，通过比较实验值和理论值，我们发现，在不包括强相互作用的情况下，该模型可以很好地预测几种多组分系统的渗透自扩散率。
Shell-like free volume theory for multicomponent polymeric systems was developed. Molecular-diffusive motion in polymeric systems is due to a large number of microscopic molecular collisions with adjacent molecules. To embody this idea, a shell-like free volume is defined as the free space surrounding the penetrant molecule that emerges from molecular collisions. The common description of molecular collisions allows the shell-like free volume theory to include multicomponent systems. An advantage of the theory is it can estimate molecular self-diffusivity in multicomponent polymeric systems using only pure component parameters of the constituents and no arbitrary parameter or empirical equation. The required parameters can be derived from viscoelastic properties and quantum chemical calculations. Moreover, by comparing experimental and theoretical values, we find that, insofar as no strong interaction is included, this model can fairly predict penetrant self-diffusivities in several multicomponent systems...