水溶液
分子动力学
拉曼光谱
离子
衰减全反射
化学
红外光谱学
和频发生光谱学
硫酸铵
分析化学(期刊)
光谱学
傅里叶变换红外光谱
离子液体
硫酸盐
和频产生
无机化学
化学物理
物理化学
化学工程
计算化学
有机化学
光学
非线性光学
催化作用
量子力学
激光器
工程类
物理
作者
Sandhya Gopalakrishnan,Pavel Jungwirth,Douglas J. Tobias,Heather C. Allen
摘要
Investigations of the air−liquid interface of aqueous salt solutions containing ammonium (NH4+) and sulfate (SO42-) ions were carried out using molecular dynamics simulations and vibrational sum frequency generation spectroscopy. The molecular dynamics simulations show that the predominant effect of SO42- ions, which are strongly repelled from the surface, is to increase the thickness of the interfacial region. The vibrational spectra reported are in the O−H stretching region of liquid water. Isotropic Raman and ATR-FTIR (attenuated total reflection Fourier transform infrared) spectroscopies were used to study the effect of ammonium and sulfate ions on the bulk structure of water, whereas surface sum frequency generation spectroscopy was used to study the effect of these ions on the interfacial structure of water. Analysis of the interfacial and bulk vibrational spectra reveal that aqueous solutions containing SO42- perturb the interfacial water structure differently than the bulk and, consistent with the molecular dynamics simulations, reveal an increase in the thickness of the interfacial region.
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