利用二维流体分子热力学模型计算气体混合物在固体界面的吸附等温线

doi:10.11949/0438-1157.20200598

化工学报 ›› 2021, Vol. 72 ›› Issue (2): 913-920.DOI: 10.11949/0438-1157.20200598

利用二维流体分子热力学模型计算气体混合物在固体界面的吸附等温线

陈博亚(),李明宴,朱雨航,彭昌军(),刘洪来

华东理工大学化学与分子工程学院，上海 200237

收稿日期:2020-05-18 修回日期:2020-10-19 出版日期:2021-02-05 发布日期:2021-02-05
通讯作者: 彭昌军
作者简介:陈博亚(1994—)，男，硕士，cbykkk@163.com
基金资助:
国家重点基础研究发展计划项目(2015CB251401);国家自然科学基金项目(21476070)

Calculating adsorption isotherm of gas mixture at solid interface using molecular thermodynamic model of two-dimensional fluid

CHEN Boya(),LI Mingyan,ZHU Yuhang,PENG Changjun(),LIU Honglai

School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai 200237, China

Received:2020-05-18 Revised:2020-10-19 Online:2021-02-05 Published:2021-02-05
Contact: PENG Changjun

摘要/Abstract

摘要：

结合流体混合规则，将之前建立的二维变阱宽方阱链流体分子热力学模型（SWCF-VR-2D）扩展至混合流体，并利用模型计算了甲烷/二氧化碳、甲烷/氮气和甲烷/乙烷等气体混合物在不同吸附剂上的吸附等温线。由于混合气体间的相互作用会使得混合气体的吸附不同于单一气体的吸附，通过调节气体与固体壁面间的相互作用参数ε_w以描述这种变化。调节能量参数后模型能满意计算混合气体的吸附等温线，总的平均偏差为5.06%。

关键词: 二维流体, 状态方程, 热力学模型, 气固吸附, 吸附等温线

Abstract:

Coupled with mixing rule, the molecular thermodynamic model for two-dimensional square-well chain fluid with variable range (SWCF-VR-2D) was extended to mixture. The model was applied to calculate the adsorption isotherms for gas mixtures such as methane-carbon dioxide, methane-nitrogen and methane-ethane on different adsorbents. Because of the interaction between mixed gases, the adsorption of mixed gases is different from the pure gases. This change is described by adjusting the interaction parameter ε_w between the gas and the solid surface. After adjusting the energy parameters, the model can satisfactorily calculate the adsorption isotherm of the mixed gas, and the total average deviation is 5.06%.

Key words: two-dimensional fluid, equation of state, thermodynamic model, gas-solid adsorption, adsorption isotherm

中图分类号:

TQ 013.1

陈博亚, 李明宴, 朱雨航, 彭昌军, 刘洪来. 利用二维流体分子热力学模型计算气体混合物在固体界面的吸附等温线[J]. 化工学报, 2021, 72(2): 913-920.

CHEN Boya, LI Mingyan, ZHU Yuhang, PENG Changjun, LIU Honglai. Calculating adsorption isotherm of gas mixture at solid interface using molecular thermodynamic model of two-dimensional fluid[J]. CIESC Journal, 2021, 72(2): 913-920.

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利用二维流体分子热力学模型计算气体混合物在固体界面的吸附等温线

Calculating adsorption isotherm of gas mixture at solid interface using molecular thermodynamic model of two-dimensional fluid

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