二十烷、蒽和对二丁基环己烷在氧化钙中的吸附和扩散特性  

ADSORPTION AND DIFFUSION CHARACTERISTICS OF EICOSANE,ANTHRACENE AND p-DIBUTYLCYCLOHEXANE IN CALCIUM OXIDE

作　　者：孙立鹏 鲁家荣 姜海英 赵德明 李国梁[1] 岳远宁 李金明 辛德兴 闫昊[1] 陈小博[1] 刘熠斌[1] Sun Lipeng;Lu Jiarong;Jiang Haiying;Zhao Deming;Li Guoliang;Yue Yuanning;Li Jinming;Xin Dexing;Yan Hao;Chen Xiaobo;Liu Yibin(State Key Laboratory of Heavy Oil Processing,China University of Petroleum,Qingdao,Shandong 266580;Shangdong Chambroad Petrochemicals Co.,Ltd.)

机构地区：[1]中国石油大学(华东)重质油全国重点实验室,山东青岛266580 [2]山东京博石油化工有限公司

出　　处：《石油炼制与化工》2024年第10期32-40,共9页Petroleum Processing and Petrochemicals

摘　　要：在823.15~923.15 K的温度范围内,采用蒙特卡洛方法和分子动力学方法研究了二十烷(C_(20)H_(42))、蒽(C_(14)H_(10))和对二丁基环己烷(C_(14)H_(28))在氧化钙5 nm的孔道中的吸附和扩散性能,分析了3种分子在氧化钙孔道中的吸附等温线、分子扩散动力学、概率密度分布和径向分布函数。吸附等温线的分析结果表明:C_(14)H_(10)在氧化钙孔道内的吸附量最大,923.15 K时C_(14)H_(28)吸附量最小,823.15 K时C_(20)H_(42)吸附量最小;C_(20)H_(42)和C_(14)H_(10)为多层吸附,C_(14)H_(28)为单层吸附。分子扩散动力学分析结果表明:C_(20)H_(42)的扩散系数最大,C_(14)H_(28)次之,C_(14)H_(10)最小;扩散性能主要受温度和分子构型影响,根据扩散活化能可知,C_(14)H_(10)的扩散受温度影响最大,C_(14)H_(28)次之,C_(20)H_(42)最小。概率密度分布和径向分布函数分析结果表明:C_(14)H_(10)在距离孔道表面0.4,0.7,1.1 nm附近存在3个吸附层;C_(20)H_(42)和C_(14)H_(28)的吸附层在距离孔道表面0.5 nm附近的空间中。In the temperature range of 823.15—923.15 K,the adsorption and diffusion properties of eicosane(C_(20)H_(42)),anthracene(C_(14)H_(10))and p-dibutylcyclohexane(C_(14)H_(28))in 5 nm pore channels of calcium oxide were studied by Monte Carlo and molecular dynamics methods.The adsorption isotherm,molecular diffusion kinetics,probability density distribution and radial distribution function of the three molecules in the calcium oxide pore channels were analyzed.The analysis of adsorption isotherm showed that the adsorption capacity of C_(14)H_(10) in calcium oxide pore was the highest,the adsorption capacity of C_(14)H_(28) was the lowest at 923.15 K,and the adsorption capacity of C_(20)H_(42) was the lowest at 823.15 K;C_(20)H_(42) and C_(14)H_(10) were multi-layer adsorption,while C_(14)H_(28) was mono-layer adsorption.Molecular diffusion dynamics analysis showed that the diffusion coefficient of C_(20)H_(42) was the largest,followed by that of C_(14)H_(28),and that of C_(14)H_(10) was the smallest.The diffusion performance is mainly affected by temperature and molecular configuration.According to the activation energy of diffusion,the diffusion of C_(14)H_(10) is most affected by temperature,followed by that of C_(14)H_(28),and that of C_(20)H_(42) is the smallest.The analysis of probability density distribution and radial distribution function showed that there were three adsorption layers of C_(14)H_(10) near the surface at distances of 0.4,0.7 and 1.1 nm,while C_(20)H_(42) and C_(14)H_(28) had three adsorption layers at 0.5 nm from the surface.

关 键 词：二十烷 蒽 对二丁基环己烷 氧化钙 吸附 扩散 分子模拟 

分 类 号：TE624.9[石油与天然气工程—油气加工工程]