Effects of Cations on the Structure, Dynamics and Vibrational Sum Frequency Generation Spectroscopy of Liquid Vapor Interfaces of Aqueous Solutions of Monovalent and Divalent Metal Nitrates

This work presents a computational study of the effects of cations on the structure, dynamics and vibrational sum frequency generation spectroscopy of liquid/vapor interfaces of aqueous solutions of monovalent and divalent metal nitrate salts through molecular dynamics simulations combined with nonlinear spectral calculations本工作通过结合分子动力学（molecular dynamics）模拟与非线性光谱计算，针对一价与二价金属硝酸盐水溶液的气液界面开展计算研究，旨在探究阳离子对该界面结构、动力学特性以及振动和频产生光谱（vibrational sum frequency generation spectroscopy）的影响。