Theoretically Self-Consistent Nonequilibrium Thermodynamics of Glassy Polymer Theory for the Solubility of Vapors and Liquids in Glassy Polymers,Industrial & Engineering Chemistry Research

当前位置： X-MOL 学术 › Ind. Eng. Chem. Res. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Theoretically Self-Consistent Nonequilibrium Thermodynamics of Glassy Polymer Theory for the Solubility of Vapors and Liquids in Glassy Polymers
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2021-09-05 , DOI: 10.1021/acs.iecr.1c02194
Bennett D. Marshall ₁ , Ronita Mathias ₂ , Ryan P. Lively ₂ , Benjamin A. McCool ₁

Affiliation

The nonequilibrium thermodynamics of glassy polymer (NETGP) theory provides a formalism to calculate solubilities of volatile species in glassy polymers using equilibrium free energies. The classic NETGP approach of Sarti and Doghieri assumes that the glassy polymer density of a solvent swollen polymer is known a priori. In the modified approach developed in this work, this density is calculated self-consistently. The self-consistent calculation of the swollen polymer density has profound implications on both the theoretical and practical aspects of the theory. This is accomplished by means of a new class of perturbation theory, which assumes that the sorption of volatile species in a glassy polymer can be treated as a perturbation to a dry polymer reference state. The new approach is then validated against sorption data in several glassy polymers.

中文翻译：

玻璃聚合物中蒸气和液体溶解度的玻璃聚合物理论的理论自洽非平衡热力学

玻璃聚合物的非平衡热力学 (NETGP) 理论提供了一种使用平衡自由能计算玻璃聚合物中挥发性物质溶解度的形式。Sarti 和 Doghieri 的经典 NETGP 方法假设溶剂溶胀聚合物的玻璃态聚合物密度是先验已知的。在这项工作中开发的改进方法中，该密度是自洽计算的。溶胀聚合物密度的自洽计算对该理论的理论和实践方面都有深远的影响。这是通过一类新的扰动理论实现的，该理论假设玻璃状聚合物中挥发性物质的吸附可以被视为对干聚合物参考状态的扰动。然后根据几种玻璃状聚合物的吸附数据验证新方法。

更新日期：2021-09-15

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南11