Molecular Dynamics Simulation of Monolayer Confined Ice-Water Phase Equilibrium

Du, Han; Liang, Hongtao; Yang, Yongqiang

doi:10.6023/a18040128

Cited by 10 publications

(17 citation statements)

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“…毫无疑问, 掌握低维度受限冰-水(固-液)界面动力学性质的变化规律, 对精密调控受限水系统固-液相变进而开发新型相变(存储、传感)器件至关重要. 本工作应用低维受限冰-水(固-液)平衡态分子动力学模拟技术 [30] , 采用两种水分子模型(恒定偶极矩模型和极化模型)模拟了 0.65 nm 限域尺寸、5×10 8 [31] , 另一种是可极化的 SWM4-NDP 模型(简称 Drude 水模型). TIP4P 系列模型(包含 TIP4P、 TIP4P/2005、TIP4P/ICE [31] 等)是当前应用最广泛的水分子力场模型, 针对不同目标性质的描述, 这些模型之间的差异体现在力场参数的细微变化.…”

Section: 引言unclassified

“…模型具体参数参见文献 [31] 8 Pa. 此受限条件借鉴了 Algara-Siller 等 [15] 的实验观测结论, 其中高限域压强是由两层石墨烯之间的范德瓦尔斯力导致的, 0.65 nm 是实验上获得单分子层受限水的最小尺寸. 腔壁与水分子间的相互作用形式也与文献 [28]和文献 [30]一致, 即采用 10-4-3 两体势函数 [34] ,…”

Section: 引言unclassified

“…对于 Drude 极化水模型, = 1.205874 kJ/mol, = 0.328211 nm [30] ; 对于 TIP4P/2005 水模型 , = 1.330854 kJ/mol, = 0.326319 nm.…”

Section: 引言unclassified

“…然而将该技术从三维拓展到二维体系存在诸多困难和挑战性, 如: 点缺陷对二维晶格的破坏性相较于三维体系更大; 两相共存的力学平衡条件较难获得; 二维固-液界线涨落对两相平衡稳定性的影响程度比三维体系高一个数量级等. 作者 [30] [30]:…”

Section: 受限固-液两相平衡模拟技术unclassified

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Crystal-Melt Interface Kinetics and the Capillary Wave Dynamics of the Monolayer Confined Ice-Water Coexistence Lines

Liang¹,

Zhang²,

Lv³

et al. 2021

Acta Chimica Sinica

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The ice-water interface's kinetics has long been paid much attention because of its central role in ice nucleation, growth and surface/interface melting. However, there exist few studies focused on the kinetics of the confined ice-water interface. In this paper, we employ the equilibrium molecular dynamics simulation and the phase equilibrium technique for the confined water and ice to study the 1D crystal-melt coexistence line of an equilibrium mono-layer ice-water coexistence system, described by two well-known water molecule models, i.e., constant dipole moment TIP4P/2005 model and polarizable SWM4-NDP water model. The mono-layer ice-water phase equilibria are confined in the hydrophobic slab pore of 0.65 nm, under 0.5 GPa lateral pressure. By tracking the 1D ice-water coexistence line's position, we calculate the power spectrum of the equilibrium line fluctuation and the time-dependent autocorrelation function of the line fluctuation Fourier amplitudes and then calculate a series of kinetic properties of the 1D crystal-melt coexistence line. We demonstrate that the processes involved in the relaxation of the crystal-melt coexistence line fluctuation with long wavelengths are coupled with a fast and a slow decay process characterized by two distinct time scales, while just the slow decay processes dominate the crystal-melt coexistence line fluctuation with short wavelengths. By comparing with bulk ice-water interface systems, we find that the high-frequency processes such as Rayleigh waves participate more in the relaxation of the 1D crystal-melt coexistence line fluctuation. We see that the wave vector dependence of the characteristic relaxation time (of the crystal-melt line fluctuation) is consistent with the crystal-melt interface's existing kinetic theory. Nevertheless, the characteristic relaxation time of the 1D crystal-melt coexistence line relaxation is around one order of magnitude lower than that of the 2D bulk ice-water interface system. We calculate the kinetic coefficients of the 1D crystal-melt coexistence line for the two water model systems, compare with the bulk interface systems, and find the kinetic coefficient of the confined ice-water (crystal-melt) coexistence line is much higher than that of the bulk ice-water interface system. The significant increase in the magnitude of the kinetic coefficient of the confined 1D ice-water coexistence line system may be understood by the substantial suppression of the rotational degree of freedom of the confined water molecules. The current achievement of the fundamental insight and simulation results could potentially facilitate the theoretical advancements in designing new devices of ultrafast phase-change (energy storage, sensor) devices based on confined water systems.

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Section: 引言unclassified

“…对于 Drude 极化水模型, = 1.205874 kJ/mol, = 0.328211 nm [30] ; 对于 TIP4P/2005 水模型 , = 1.330854 kJ/mol, = 0.326319 nm.…”

Section: 引言unclassified

Section: 受限固-液两相平衡模拟技术unclassified

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Crystal-Melt Interface Kinetics and the Capillary Wave Dynamics of the Monolayer Confined Ice-Water Coexistence Lines

Liang¹,

Zhang²,

Lv³

et al. 2021

Acta Chimica Sinica

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“…虽然上文介绍了受限水介电性质的实验测量技术上的突破, 但目前仍无法做到同时定量控制结构相变和定量测量介电性质. 本文作者已陆续开发了低维固-液界线的平衡态分子动力学模拟技术, 模拟了单分子层受限冰-水(固-液)两相平衡 [17] , 并预言了二维方冰晶界的预熔化相变液膜宽度的定量物理规律 [18] . 在这些模拟研究基础上, 近一步精确计算单分子层受限冰和受限水的介电性质, 对于评估受限冰相变介电器件应用的可行性至关重要.…”

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

Fan¹,

Liang²,

Xu³

et al. 2020

Acta Chim. Sinica

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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 5×10 8 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.

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Atomistic Simulation Study of the FCC and BCC Crystal-Melt Interface Stresses

Liang

et al. 2022

Surfaces and Interfaces

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Molecular Dynamics Simulation of Monolayer Confined Ice-Water Phase Equilibrium

Cited by 10 publications

References 1 publication

Crystal-Melt Interface Kinetics and the Capillary Wave Dynamics of the Monolayer Confined Ice-Water Coexistence Lines

Crystal-Melt Interface Kinetics and the Capillary Wave Dynamics of the Monolayer Confined Ice-Water Coexistence Lines

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

Atomistic Simulation Study of the FCC and BCC Crystal-Melt Interface Stresses

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