Molecular dynamics simulation of liquid argon flow in a nanoscale channel

Sun, Qiangqiang; Zhao, Yong; Choi, Kwing-So; Mao, Xuerui

doi:10.1016/j.ijthermalsci.2021.107166

Cited by 10 publications

(2 citation statements)

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“…In figure 4(b), we show the data by Atlaschian et al [37] who employed molecular dynamics simulation to study flow of liquid Argon through nanochannels with height varying from 10 nm to 21 nm. Further, Figure 4: Comparison of the fitted slip-length using our proposed model with the data in the literature by [27], Yang and Zheng [23],Yen et al [22], Sofos et al [36], Atlaschian et al [37], and Sun et al [38].…”

Section: Slip Length Of Nanoconfined Fluid In the Nanochannelmentioning

confidence: 84%

“…In figure 4(a-i), we show various previous slip-length data of the fluid flowing in the nanochannels with orange circles and red square symbols, which are fitted with the pro-posed model equation (17) as shown with the cyan solid line. In figure 4(a), we show the data by Sun et al [38] who investigated fluid and heat transfer in a nanoscale channel by both MD simulations and the analytical solution of the continuum-based energy equation. Flow of liquid Argon was studied for channel height varying from 1.5 nm to 18 nm.…”

Section: Slip Length Of Nanoconfined Fluid In the Nanochannelmentioning

confidence: 99%

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Heuristic Modeling of Material Properties in Nano/Angstrom-Scale Channels: Integrating Experimental Observations and MD Simulations

Mishra,

Garg

2024

Preprint

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Nanofluidics, the study of fluids confined within nanoscale channels, holds immense potential for various applications. However, these fluids exhibit unique properties (density, viscosity, and slip length) that deviate from their bulk counterparts and critically impact flow dynamics. Understanding and characterizing these properties is essential for designing efficient nanofluidic systems. Traditionally, numerous models, often complex and disparate, have been used to describe these properties. The current abundance of models makes selecting the most suitable one for numerical simulations a challenging task. In this paper, we propose a simpler, unified framework: a single power-law model for each property such as for density $\displaystyle \rho(H)/\rho_o = 1+ m_1~H^{-n_1}$, viscosity $\displaystyle \eta(H)/\eta_o = 1+ m_2~H^{-n_2}$, and the slip length $\lambda(H) = \lambda_o + m_3~H^{-n_3}$ (where $m_1, m_2, m_3, n_1, n_2, n_3, \lambda_o$ are the free fitting parameters). This model effectively captures data from experiments and simulations, even where existing literature employed diverse models. A key advantage of our model lies in its mathematical properties. Continuity and a continuous derivative ensure seamless implementation into numerical simulations and theoretical predictions, leading to more understable, stable and accurate results. Additionally, the model adheres to physical principles, predicting convergence to bulk properties as channel size increases. Further this proposed unified power-law model for density, viscosity, and slip length compared to existing exponential models, offers flexibility where it captures non-linear relationships and diverse data curvatures. Interpretability with clear physical meaning for parameters. Adaptability to combine with other functions for complex phenomena. Simplicity for easy parameter estimation, model interpretation, and computations. Robustness and less sensitive to outliers and noise in data and with fewer parameters to easy relate to underlying physics and scaling-laws. Hence proposed model's simplicity, smoothness, physical validity and generality make it a significant heuristic model for efficient design and optimization of nanoscale devices using theory and simulations across a wide range of applications.

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