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Simulation Study on the Structure and Dynamics of Water in Sodium Tetrafluoroborate/Water
Guo-cai Tian*,Jian Li,Yi-xin Hua
Author NameAffiliationE-mail
Guo-cai Tian* Faculty of Materials and Metallurgical Engineering, Kunming University of Science and Technology, Kunming 650093, China tiangc@iccas.ac.cn 
Jian Li Faculty of Materials and Metallurgical Engineering, Kunming University of Science and Technology, Kunming 650093, China  
Yi-xin Hua Faculty of Materials and Metallurgical Engineering, Kunming University of Science and Technology, Kunming 650093, China  
Abstract:
The microstructure, IR spectrum, as well as rotation dynamics of water molecule in sodium tetrafluoroborate (NaBF4)/water mixture at room temperatures were studied with molec- ular dynamics simulation. Different concentrations of water (6.25%, 25.0%, 50.0%, 75.0%, 90.0%, and 99.6%) in NaBF4/water mixture were simulated to understand the structure and dynamics. It was shown that water molecules tend to be isolated from each other in mixtures with more ions than water molecules in both liquids. With increase of the molar fraction of water in the mixture, the rotation bands and the bending bands of water display red shift whereas the O-H stretch bands show blue shift, and the decay of the reorientation correlation function becomes slower. This suggests that the molecules are hindered and their motions are difficult and slow, due to the hydrogen-bond interactions and the inharmonic interactions between the inter- or intra-molecular modes.
Key words:  Sodium tetrafluoroborate/water mixture, Structure and dynamics, IR spec-trum, Reorientation dynamics, Time correlation function, Molecular dynamics simulation
FundProject:
Simulation Study on the Structure and Dynamics of Water in Sodium Tetrafluoroborate/Water
田国才*,李坚,华一新
摘要:
应用分子动力学模拟方法研究了室温条件下四氟硼酸钠(NaBF4)/水混合体系中水分子的微观结构、IR光谱以及转动动力学. 考察了混合物体系中水分子的摩尔分数浓度分别为6.25%、25.0%、50.0%、75.0%、90.0% 和99.6%时体系的结构和动力学性质. 研究显示在不同水分子含量的混合物中水分子以自由分子存在,随着混合物中水分子摩尔分数的增加,水分子的转动和弯曲振动带红移,而O-H伸缩振动蓝移,混合物中水分子内和分子间的氢键和非谐性相互作用增强,分子平动和转动变得困难和缓慢,研究结果与实验观测一致.
关键词:  四氟硼酸钠/水混合体系,结构和动力学,IR光谱,取向动力学,分子动力学模拟
DOI:10.1088/1674-0068/22/05/460-466
分类号: