超临界CO_(2)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 CO_(2)

作　　者：孙宪航 任铸 张国军[2] 孙媛 范开峰[3] 黄维秋[1] SUN Xianhang;REN Zhu;ZHANG Guojun;SUN Yuan;FAN Kaifeng;HUANG Weiqiu(Jiangsu Key Laboratory of Oil and Gas Storage and Transportation Technology,Changzhou University,Changzhou 213164,Jiangsu,China;China Petroleum Pipeline Engineering Corporation,Langfang 065000,Hebei,China;College of Petroleum and Natural Gas Engineering,Liaoning Shihua University,Fushun 113001,Liaoning China)

机构地区：[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

出　　处：《化工进展》2022年第S01期631-636,共6页Chemical Industry and Engineering Progress

基　　金：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)。

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CO_(2)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CO_(2)分子的扩散、CO_(2)分子与甲苯分子的相互作用、脱附后的甲苯分子在CO_(2)相中的扩散等行为,从分子层面揭示了超临界CO_(2)分子的强扩散性、CO_(2)分子与甲苯分子之间作用能的大小以及CO_(2)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。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 CO_(2) 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 CO_(2),the interaction between CO_(2) 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 CO_(2),the interaction energy between CO_(2) and toluene,and CO_(2) greatly improving the fluidity of toluene played a decisive role in the micro desorption mechanism.

关 键 词：超临界CO_(2) 活性炭 脱附机理 分子动力学模拟 

分 类 号：TE992.3[石油与天然气工程—石油机械设备]