文献类型：会议论文

英文题名：Selecting solvents for intensification of thermal dissociation of tri-n-octylamine hydrochloride by calculating infrared spectra from ab initio molecular dynamics

作者：Dong, Chunhua[1,2,3];Song, Xingfu[1];Zhang, Jie[1];Chen, Hang[1];Meijer, Evert Jan[2,3];Yu, Jianguo[1]

机构：[1]East China Univ Sci & Technol, Natl Engn Res Ctr Integrated Utilizat Salt Lake R, Shanghai 200237, Peoples R China;[2]Univ Amsterdam, Vant Hoff Inst Mol Sci, Sci Pk 904, NL-1098 XH Amsterdam, Netherlands;[3]Univ Amsterdam, Amsterdam Ctr Multiscale Modeling, Sci Pk 904, NL-1098 XH Amsterdam, Netherlands

会议论文集：25th International Symposium on Chemical Reaction Engineering (ISCRE)

会议日期：MAY 20-23, 2018

会议地点：Florence, ITALY

语种：英文

外文关键词：Ab initio molecular dynamics; Infrared spectra; Solvent effect; N-H stretching vibration

摘要：Nitrogen-hydrogen (N-H) stretching vibration modes serve as key probes in the identification of the binding strength between amine and hydrogen chloride. Their assignments give us a theoretical viewpoint that could help us select the most suitable solvent for the regeneration of extractant tri-n-octylamine by the thermal dissociation of tri-n-octylamine hydrochloride method. Through a combination of ab initio molecular dynamics (AIMD) and static normal mode analysis (NMA), as well as the experimental infrared spectra, we conclude that the AIMD simulations which include the explicit solvents agree with the thermal dissociation experimental results perfectly, whereas the NMA calculated with implicit solvents could not show the solvent effects on the v (N-H) correctly, although the general trend seems not bad.