超临界CO2作用下甲苯在活性炭中的脱附机理

doi:10.16085/j.issn.1000-6613.2022-0651

化工进展 ›› 2022, Vol. 41 ›› Issue (S1): 631-636.DOI: 10.16085/j.issn.1000-6613.2022-0651

超临界CO₂作用下甲苯在活性炭中的脱附机理

孙宪航¹(), 任铸¹, 张国军², 孙媛¹, 范开峰³, 黄维秋¹()

^1.常州大学江苏省油气储运技术重点实验室，江苏常州 213164
^2.中国石油天然气管道工程有限公司，河北廊坊 065000
^3.辽宁石油化工大学石油与天然气工程学院，辽宁抚顺 113001

收稿日期:2022-04-13 修回日期:2022-05-31 出版日期:2022-10-20 发布日期:2022-11-10
通讯作者: 黄维秋
作者简介:孙宪航（1987—），男，博士，讲师，硕士生导师，研究方向为油气回收及吸附剂再生。E-mail: sxh1987@cczu.edu.cn。
基金资助:
国家自然科学基金(52174058);江苏省高校自然科学基金(21KJB610005);江苏省油气储运技术重点实验室开放课题(cdyqcy202202)

Study on the desorption mechanism of toluene in activated carbon under supercritical CO₂

SUN Xianhang¹(), REN Zhu¹, ZHANG Guojun², SUN Yuan¹, FAN Kaifeng³, HUANG Weiqiu¹()

^1.Jiangsu Key Laboratory of Oil and Gas Storage and Transportation Technology, Changzhou University, Changzhou 213164, Jiangsu, China
^2.China Petroleum Pipeline Engineering Corporation, Langfang 065000, Hebei, China
^3.College of Petroleum and Natural Gas Engineering, Liaoning Shihua University, Fushun 113001, Liaoning China

Received:2022-04-13 Revised:2022-05-31 Online:2022-10-20 Published:2022-11-10
Contact: HUANG Weiqiu

摘要/Abstract

摘要：

对吸附挥发性有机物（volatile organic compounds，VOCs）饱和的活性炭进行脱附再生，既可延长活性炭使用寿命，又可减少固体废弃物处理量。超临界CO₂脱附活性炭能够较好地克服传统的热处理法固有的缺陷，被认为是目前较有前途的方法，但脱附机理尚不明确。本文采用分子动力学模拟为研究手段，以甲苯的脱附过程为研究对象，研究了在活性炭纳米孔隙中超临界CO₂分子的扩散、CO₂分子与甲苯分子的相互作用、脱附后的甲苯分子在CO₂相中的扩散等行为，从分子层面揭示了超临界CO₂分子的强扩散性、CO₂分子与甲苯分子之间作用能的大小以及CO₂大幅度地改善甲苯的流动性在微观脱附机理中起决定性作用。

关键词: 超临界CO₂, 活性炭, 脱附机理, 分子动力学模拟

Abstract:

The regeneration of activated carbon saturated with VOCs (volatile organic compounds) can not only prolong the life of activated carbon, but also reduce the solid waste treatment capacity. Supercritical CO₂ desorption method can overcome the inherent defects of traditional heat treatment and is considered to be a promising method at present, but the desorption mechanism is still unclear. In this paper, the diffusion of supercritical CO₂, the interaction between CO₂ and toluene, and the diffusion of toluene in the nanopores of activated carbon were studied using molecular dynamics simulation. The research results at the molecular level revealed that the strong diffusion of supercritical CO₂, the interaction energy between CO₂ and toluene, and CO₂ greatly improving the fluidity of toluene played a decisive role in the micro desorption mechanism.

Key words: supercritical CO₂, activated carbon, desorption mechanism, molecular dynamics simulation

中图分类号:

TE992.3

孙宪航, 任铸, 张国军, 孙媛, 范开峰, 黄维秋. 超临界CO₂作用下甲苯在活性炭中的脱附机理[J]. 化工进展, 2022, 41(S1): 631-636.

SUN Xianhang, REN Zhu, ZHANG Guojun, SUN Yuan, FAN Kaifeng, HUANG Weiqiu. Study on the desorption mechanism of toluene in activated carbon under supercritical CO₂[J]. Chemical Industry and Engineering Progress, 2022, 41(S1): 631-636.

图/表 6

图1 初始构型图CO2分子—红色；石墨片—黑色；甲苯分子—灰白色

图2 甲苯脱附动态过程

图3 CO2沿径向的数密度与速度分布图

图4 径向分布函数曲线

图5 相互作用能曲线

图6 甲苯扩散系数随时间变化关系曲线

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超临界CO₂作用下甲苯在活性炭中的脱附机理

Study on the desorption mechanism of toluene in activated carbon under supercritical CO₂

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