文献类型：期刊文献

英文题名：Molecular Simulation of Naphthalene, Phenanthrene, and Pyrene Adsorption on MCM-41

作者：Yang, Xiong[1,2];Zhang, Chuanzhao[3];Jiang, Lijun[1];Li, Ziyi[1,2];Liu, Yingshu[1,2];Wang, Haoyu[3];Xing, Yi[1,2];Yang, Ralph T.[4]

第一作者：Yang, Xiong

通讯作者：Li, ZY[1];Li, ZY[2]

机构：[1]Univ Sci & Technol Beijing, Sch Energy & Environm Engn, Beijing 100083, Peoples R China;[2]Beijing Higher Inst Engn Res Ctr Energy Conservat, Beijing 100083, Peoples R China;[3]Beijing Union Univ, Coll Biochem Engn, Beijing 100023, Peoples R China;[4]Univ Michigan, Dept Chem Engn, Ann Arbor, MI 48109 USA

第一机构：Univ Sci & Technol Beijing, Sch Energy & Environm Engn, Beijing 100083, Peoples R China

通讯机构：[1]corresponding author), Univ Sci & Technol Beijing, Sch Energy & Environm Engn, Beijing 100083, Peoples R China;[2]corresponding author), Beijing Higher Inst Engn Res Ctr Energy Conservat, Beijing 100083, Peoples R China.

年份：2019

卷号：20

期号：3

外文期刊名：INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

收录：;Scopus(收录号：2-s2.0-85061145874);WOS:【SCI-EXPANDED(收录号:WOS:000462412500209)】；

基金：This research was funded by National Natural Science Foundation of China (51604016, 51478083, 21676025), Beijing Natural Science Foundation (No. 8182019, 8174064), National Key R&D Program of China (No. 2017YFC0210302), the National Postdoctoral Program for Innovative Talents (No. BX201700029), the China Postdoctoral Science Foundation (No. 2018M630075), the Fundamental Research Funds for the Central Universities (No. FRF-TP-17-063A1, FRF-BD-18-015A).

语种：英文

外文关键词：polycyclic aromatic hydrocarbons (PAHs); molecular simulation; grand canonical Monte Carlo (GCMC); adsorption; mesoporous material

摘要：The adsorption of three typical polycyclic aromatic hydrocarbons (PAHs), naphthalene, phenanthrene, and pyrene with different ring numbers, on a common mesoporous material (MCM-41) was simulated based on a well-validated model. The adsorption equilibriums (isotherms), states (angle distributions and density profiles), and interactions (radial distribution functions) of three PAHs within the mesopores were studied in detail. The results show that the simulated isotherms agreed with previous experimental results. Each of the PAHs with flat molecules showed an adsorption configuration that was parallel to the surface of the pore, in the following order according to the degree of arrangement: pyrene (Pyr) > phenanthrene (Phe) > naphthalene (Nap). In terms of the interaction forces, there were no hydrogen bonds or other strong polar forces between the PAHs and MCM-41, and the O-H bond on the adsorbent surface had a unique angle in relation to the PAH molecular plane. The polarities of different H atoms on the PAHs were roughly the same, while those of the C atoms on the PAHs decreased from the molecular centers to the edges. The increasing area of the -electron plane on the PAHs with the increasing ring number could lead to stronger adsorption interactions, and thus a shorter distance between the adsorbate and the adsorbent.