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

doi:10.1021/acs.langmuir.8b03847

	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
	Liu, Jianchuan 1,2,3; Li, Xia 1,2,3; Hou, Jian 1,2,3; Li, Xun 4; Lu, Zhou 2,3
刊名	LANGMUIR
	2019-05-28
卷号	35 期号:21 页码:7050-7059
ISSN号	0743-7463
DOI	10.1021/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.
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关键词	LIQUID-VAPOR INTERFACE ; DYNAMICS SIMULATIONS ; ORIENTATIONAL ANALYSIS ; SURFACE-PROPERTIES ; WATER ; MIXTURES ; ALCOHOLS ; ETHANOL ; SOLVATION
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
内容类型	期刊论文
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.