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开发一种可靠的经验相关关系,以计算十七种醇类介质中的氢溶解度。

Development of a reliable empirical correlation to calculate hydrogen solubility in seventeen alcoholic media.

机构信息

Department of Chemical Engineering, University of Larestan, Larestan, Iran.

出版信息

Sci Rep. 2022 Jun 10;12(1):9615. doi: 10.1038/s41598-022-13720-1.

Abstract

This study uses the differential evolution optimization algorithm to adjust the coefficient of Arrhenius-shape correlation for calculating hydrogen (H) solubility in alcohol-based media. The pre-exponential and exponential parts of this correlation are the functions of pressure and absolute temperature, respectively. Since this model has been validated using seventeen alcohol/hydrogen binary mixtures, it is the most generalized correlation in this regard. The proposed Arrhenius-shape correlation predicts 285 laboratory solubility measurements with the absolute average relative deviation (AARD%) of 3.28% and regression coefficient (R) of 0.99589. The accuracy of the developed model has also been compared with two empirical correlations and three equations of state suggested in the literature. The Arrhenius-shape model has 15% and 50% smaller AARD than the most accurate empirical correlation and equation of state, respectively. Simulation findings demonstrate that all alcohol/hydrogen mixtures thermodynamically behave based on Henry's law. Hydrogen solubility in alcohols increases by increasing either pressure or temperature. 1-octanol has the maximum ability to absorb the H molecules.

摘要

本研究使用差分进化优化算法来调整适用于计算醇基介质中氢(H)溶解度的 Arrhenius 形状相关系数。该相关性的前指数和指数部分分别是压力和绝对温度的函数。由于该模型已经使用十七种醇/氢二元混合物进行了验证,因此它是这方面最通用的相关性。所提出的 Arrhenius 形状相关性预测了 285 个实验室溶解度测量值,其绝对平均相对偏差(AARD%)为 3.28%,回归系数(R)为 0.99589。还将开发的模型的准确性与文献中提出的两个经验相关性和三个状态方程进行了比较。Arrhenius 形状模型的 AARD%比最准确的经验相关性和状态方程分别小 15%和 50%。模拟结果表明,所有醇/氢混合物均根据亨利定律表现出热力学行为。氢在醇中的溶解度随压力或温度的升高而增加。1-辛醇具有最大吸收 H 分子的能力。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1cd4/9187726/200e8056eaf2/41598_2022_13720_Fig1_HTML.jpg

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