Citation: Fan Qin, Liang Hongtao, Xu Xianqi, Lv Songtai, Liang Zun, Yang Yang. Study of the Dielectric Property of Monolayer Confined Water Using A Polarizable Model[J]. Acta Chimica Sinica, ;2020, 78(6): 547-556. doi: 10.6023/A20030054 shu

Study of the Dielectric Property of Monolayer Confined Water Using A Polarizable Model

School of Physics and Electronic Science, East China Normal University, Shanghai 200241, China

Corresponding author: Yang Yang, yyang@phy.ecnu.edu.cn
Received Date: 4 March 2020
Available Online: 23 May 2020
Fund Project: the Fundamental Research Funds for the Central Universities and East China Normal University Multifunctional Platform for Innovation 001the National Natural Science Foundation of China 11874147Project supported by the National Natural Science Foundation of China (Nos. 11504110, 11874147), the Fundamental Research Funds for the Central Universities and East China Normal University Multifunctional Platform for Innovation (001)the National Natural Science Foundation of China 11504110

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The direct measurement of the dielectric properties of the confined water is exceedingly challenging, result in the lack of a quantitative understanding of its critical roles in electrochemistry, interfacial reactivity and transport thermodynamics. In this paper, we employ the equilibrium molecular dynamics simulation and the linear response theory-based analytical expressions for the local permittivity tensor, to calculate the static and dynamic dielectric response properties of the monolayer ice and water confined in the 0.65 nm size hydrophobic slab pore under 5×10⁸ Pa lateral pressure and different temperatures. We carry out a detailed comparative study on the performance of predicting the confined structure and dielectric response properties between two well known water molecule models, i.e., constant dipole moment SPC/E model and polarizable SWM4-NDP water model. We have analyzed the probability distributions of the instantaneous SWM4-NDP water molecular dipole moments and calculated the static structure factor, radial dipole-dipole correlation function, static dielectric tensor, total dipole autocorrelation function and Debye relaxation time of each simulation system. For the first time, we found the novel variation of the water molecular polarities, in the monolayer confined liquid and solid phase of water, due to the extreme confinement condition. The performance in describing the structural properties are found comparable between the two water models, and the enhancement of the confinement weakens the advantage of the SWM4-NDP model in predicting the static dielectric property. However, in the prediction of the dynamic properties such as dielectric relaxation time, SWM4-NDP water model is superior to the SPC/E model. Therefore, we suggest that using SWM4-NDP model in the future investigation of the structural phase transition kinetics, ionic transportation and solvation kinetics would be the better choice. The current achievement of the fundamental insight and computational data could potentially facilitate the theoretical advancements in designing new devices of energy storage, sensor, and medicine delivery based on confined water systems.
- confined water,
- square ice,
- polarizable water model,
- molecular dynamics,
- dielectric property
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