中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
首页 机构 成果 学者
  
  1. CAS IR Grid
  2. 大连化学物理研究所
  3. 中国科学院大连化学物理研究所
The Influence of Sodium Iodide Salt on the Interfacial Properties of Aqueous Methanol Solution by a Combined Molecular Simulation and Sum Frequency Generation Vibrational Spectroscopy Study

文献类型：期刊论文

作者Liu, Jianchuan1,2,3; Li, Xia1,2,3; Hou, Jian1,2,3; Li, Xun4; Lu, Zhou2,3
刊名LANGMUIR
出版日期2019-05-28
卷号35期号:21页码:7050-7059
ISSN号0743-7463
DOI10.1021/acs.langmuir.8b03847
通讯作者Lu, Zhou(zhoulu@iccas.ac.cn)
英文摘要Understanding the influence of salt ions on the microscopic properties of liquid interfaces is of both fundamental and practical importance. A large number of previous experimental and theoretical investigations have explored the salt effects on the surfaces of either pure water or neat organic liquid. However, how the salt ions affect the interfacial structures of water/organic liquid mixtures has rarely been studied. Here, the molecular dynamics (MD) simulations and sum frequency generation vibrational spectroscopy (SFG-VS) were carried out to investigate the influence of sodium iodide (NaI) on the air/liquid interfaces of the methanol-water mixtures. The SFG-VS spectral intensities were discovered to increase with the addition of 3 M NgI while the center frequencies of the C-H stretching vibrations at high methanol concentrations showed a similar to 2 cm(-1) blue shift compared with those obtained before adding NaI. The MD results indicated that Na+ and I- can only affect Part I (near the bulk phase) but not Part II (near the gas phase) of the interfacial region. It was also found that the average orientations of interfacial methyl groups were constant and not effectively disturbed by the changes of methanol concentrations or the addition of NaI. It is therefore concluded that the changes of the SFG-VS intensities upon the addition of NaI salts were mainly caused by the increasing number of interfacial methanol molecules. Further analysis showed that the existence of NaI affects the surface tensions more for the interfaces with higher bulk methanol concentrations, which is in agreement with the SFG-VS results. It is noteworthy that the maximum number density of methanol molecules with the net nonzero orientations is reached near the Gibbs dividing surface, the reasons of which are worth further investigating.
WOS关键词LIQUID-VAPOR INTERFACE ; DYNAMICS SIMULATIONS ; ORIENTATIONAL ANALYSIS ; SURFACE-PROPERTIES ; WATER ; MIXTURES ; ALCOHOLS ; ETHANOL ; SOLVATION
资助项目National Natural Science Foundation of China[21773256] ; Beijing Natural Science Foundation[2181003] ; Key Research Program for Frontier Sciences of Chinese Academy of Sciences[QYZDB-SSW-SLH024]
WOS研究方向Chemistry ; Materials Science
语种英语
出版者AMER CHEMICAL SOC
WOS记录号WOS:000469887000028
资助机构National Natural Science Foundation of China ; National Natural Science Foundation of China ; Beijing Natural Science Foundation ; Beijing Natural Science Foundation ; Key Research Program for Frontier Sciences of Chinese Academy of Sciences ; Key Research Program for Frontier Sciences of Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Beijing Natural Science Foundation ; Beijing Natural Science Foundation ; Key Research Program for Frontier Sciences of Chinese Academy of Sciences ; Key Research Program for Frontier Sciences of Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Beijing Natural Science Foundation ; Beijing Natural Science Foundation ; Key Research Program for Frontier Sciences of Chinese Academy of Sciences ; Key Research Program for Frontier Sciences of Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; Beijing Natural Science Foundation ; Beijing Natural Science Foundation ; Key Research Program for Frontier Sciences of Chinese Academy of Sciences ; Key Research Program for Frontier Sciences of Chinese Academy of Sciences
源URL[http://cas-ir.dicp.ac.cn/handle/321008/172090]  
专题大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者Lu, Zhou
作者单位1.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
2.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
3.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China
4.UESTC, Sch Linguist & Literature, Chengdu 611731, Sichuan, Peoples R China
推荐引用方式
GB/T 7714		 Liu, Jianchuan,Li, Xia,Hou, Jian,et al. The Influence of Sodium Iodide Salt on the Interfacial Properties of Aqueous Methanol Solution by a Combined Molecular Simulation and Sum Frequency Generation Vibrational Spectroscopy Study[J]. LANGMUIR,2019,35(21):7050-7059.
APA Liu, Jianchuan,Li, Xia,Hou, Jian,Li, Xun,&Lu, Zhou.(2019).The Influence of Sodium Iodide Salt on the Interfacial Properties of Aqueous Methanol Solution by a Combined Molecular Simulation and Sum Frequency Generation Vibrational Spectroscopy Study.LANGMUIR,35(21),7050-7059.
MLA Liu, Jianchuan,et al."The Influence of Sodium Iodide Salt on the Interfacial Properties of Aqueous Methanol Solution by a Combined Molecular Simulation and Sum Frequency Generation Vibrational Spectroscopy Study".LANGMUIR 35.21(2019):7050-7059.

入库方式： OAI收割

来源：大连化学物理研究所

浏览0
下载0
收藏0
其他版本

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。