Correlation between Macroscopic Diffusion Rates and Microscopic Interactions in Ethylene Glycol-Based Solvents,Industrial & Engineering Chemistry Research

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Correlation between Macroscopic Diffusion Rates and Microscopic Interactions in Ethylene Glycol-Based Solvents
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2021-09-02 , DOI: 10.1021/acs.iecr.1c02033
Ryo Nagumo ₁ , Kohei Omori ₁ , Yukihiro Muraki ₁ , Shuichi Iwata ₁ , Hideki Mori ₁ , Hidetaka Yamada ₂

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An evaluation of molecular interactions is important for estimating macroscopic properties, such as solubility and diffusivity. In this study, for several types of ethylene glycol-based absorbents, we discuss the correlation between a macroscopic property (molecular diffusivity) and a microscopic criterion (residence time) using molecular dynamics simulations for pure solvent systems and CO₂-loaded solvent systems. The negative correlations between the diffusivity and the residence time can be divided into categories, depending on the number of constituent hydroxy groups of the solvent molecules. The disparity between the categories arises from whether hydrogen bonding can be formed between the solvent molecules. This study leads to the systematic estimation of the molecular diffusivity from the theoretical prediction of the residence time. We believe that the residence time is suitable as a criterion to evaluate macroscopic properties.

中文翻译：

乙二醇基溶剂中宏观扩散速率与微观相互作用之间的相关性

分子相互作用的评估对于估计宏观特性很重要，例如溶解度和扩散率。在这项研究中，对于几种类型的乙二醇基吸收剂，我们使用纯溶剂系统和 CO _{2 的}分子动力学模拟讨论了宏观特性（分子扩散率）和微观标准（停留时间）之间的相关性负载溶剂系统。扩散率和停留时间之间的负相关性可以分为几类，这取决于溶剂分子的组成羟基的数量。类别之间的差异源于溶剂分子之间是否可以形成氢键。该研究导致从停留时间的理论预测中系统地估计分子扩散率。我们认为停留时间适合作为评估宏观特性的标准。

更新日期：2021-09-15

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