On the applicability of Young–Laplace equation for nanoscale liquid drops

Yan, Hong; Wei, Jiachen; Cui, Shuwen; Xu, Shenghua; Sun, Zhiwei; Zhu, Rui

doi:10.1134/s0036024416030158

Cited by 6 publications

(4 citation statements)

References 12 publications

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“…While modeling on the basis of classical density functional theory has predicted negative values of δ for liquid Lennard-Jones (LJ) droplets [13,14], simulations of droplets have estimated both negative and positive values of δ. For example, Yan, et al [15] performed MD simulations of liquid argon nanodroplets with sizes ranging from 800 to 2000 atoms at 78 K, as modelled using the LJ potential. They evaluated the pressure tensor, and using the Young-Laplace equation they concluded that δ is positive for LJ nanodroplets.…”

Section: Introductionmentioning

confidence: 99%

Surface tension of supercooled water nanodroplets from computer simulations

Malek

Poole

Saika‐Voivod

2019

The Journal of Chemical Physics

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We estimate the liquid-vapour surface tension from simulations of TIP4P/2005 water nanodroplets of size N =100 to 2880 molecules over a temperature T range of 180 K to 300 K. We compute the planar surface tension γp, the curvature-dependent surface tension γs, and the Tolman length δ, via two approaches, one based on the pressure tensor (the "mechanical route") and the other on the Laplace pressure (the "thermodynamic route"). We find that these two routes give different results for γp, γs and δ, although in all cases we find that δ ≥ 0 and is independent of T . Nonetheless, the T dependence of γp is consistent between the two routes and with that of Vega and de Miguel [J. Chem. Phys. 126, 154707 (2007)] down to the crossing of the Widom line at 230 K for ambient pressure. Below 230 K, γp rises more rapidly on cooling than predicted from behavior for T ≥ 300 K. We show that the increase in γp at low T is correlated to the emergence of a well-structured random tetrahedral network in our nanodroplet cores, and thus that the surface tension can be used as a probe to detect behavior associated with the proposed liquid-liquid phase transition in supercooled water. :1905.13709v1 [cond-mat.soft] arXiv

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Section: Introductionmentioning

confidence: 99%

Surface tension of supercooled water nanodroplets from computer simulations

Malek

Poole

Saika‐Voivod

2019

The Journal of Chemical Physics

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“…Therefore, we can conclude that even at the sub-10 nm scale, the Young−Laplace equation is still applicable within some small tolerance, which is consistent with the findings of some previous studies. 59,60 However, when the surface tension value γ* is estimated by applying the Young−Laplace equation to each individual data point, then a trend emerges where γ* increases nearly linearly with decreasing inverse bubble radius for both the mW and TIP4P/2005 models (see Figure 7). Thus, formation of the convex liquid−vapor surface results in a smaller free energy penalty than for the planar surface.…”

Section: ■ Introductionmentioning

confidence: 99%

Molecular Simulations Probing the Thermophysical Properties of Homogeneously Stretched and Bubbly Water Systems

et al. 2019

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Molecular simulations in the canonical ensemble were performed to probe a variety of thermophysical properties of both homogeneously stretched and bubbly water systems at a temperature of 298 K. Two types of water models, the four-site TIP4P/2005 model and the coarse-grained single-site mW model, were investigated. Simulations for the computationally efficient mW model were carried out using cubic simulation boxes with linear dimensions of 4, 8, 16, and 32 nm, whereas 4, 6, and 8 nm boxes were considered for the TIP4P/2005 model. Various thermophysical properties, including pressure (P), potential energy (U), residual isochoric heat capacity (C V,res ), viscosity (η), and self-diffusion coefficient (D self ), were calculated for densities ranging from 800 kg/m 3 to the saturated liquid density (ρ sat ). Following two simulation protocols starting either from a homogeneous configuration or from a heterogeneous configuration with a single spherical cavity, spinodal cavitation (SC) and bubble collapse (BC) points were located separately. This behavior of a fluid in a box of fixed volume is analogous to the hysteresis observed for adsorption−desorption isotherms of a subcritical fluid in a mesoporous adsorbent. As the system size is increased, both BC and SC points are shifted to larger densities. In terms of thermophysical properties, qualitatively similar trends are observed for the mW and TIP4P/2005 models. As the system approaches the SC point from ρ sat , P decreases to a large negative value, U, C V,res , and η increase, and D self decreases. Upon cavitation, the system undergoes a relaxation as signaled by step changes in these properties. In the heterogeneous (bubbly) region, a decrease in the density leads to relatively slower increases in P and U and a slow decrease in η, but C V,res does not exhibit significant changes, whereas a significant decrease in D self is observed only for the mW model and boxes larger than 8 nm. For the system sizes investigated here, the thermophysical properties at a given density cannot be simply estimated from a linear combination of the corresponding properties taken from the saturated liquid and vapor phases. For the bubbly phases, the Young−Laplace relation is found to hold well, whereas the Stokes−Einstein relation is not obeyed.

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“…Moreover, the applicability of the Young-Laplace equation on the nanoscale remains a subject of debate. [32][33][34][35][36][37][38]…”

Section: Introductionmentioning

confidence: 99%

“…Nevertheless, we have not come across any reports of this approach in the literature, nor has it been theoretically demonstrated by others. Moreover, the applicability of the Young–Laplace equation on the nanoscale remains a subject of debate 32–38 …”

Section: Introductionmentioning

confidence: 99%

A strategy to drive nanoflow using Laplace pressure and the end effect

Zhang,

Xu,

Fan

et al. 2024

Droplet

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Nanofluidics holds significant potential across diverse fields, including energy, environment, and biotechnology. Nevertheless, the fundamental driving mechanisms on the nanoscale remain elusive, underscoring the crucial importance of exploring nanoscale driving techniques. This study introduces a Laplace pressure‐driven flow method that is accurately controlled and does not interfere with interfacial dynamics. Here, we first confirmed the applicability of the Young–Laplace equation for droplet radii ranging from 1 to 10 nm. Following that, a steady‐state liquid flow within the carbon nanotube was attained in molecular dynamics simulations. This flow was driven by the Laplace pressure difference across the nanochannel, which originated from two liquid droplets of unequal sizes positioned at the channel ends, respectively. Furthermore, we employ the Sampson formula to rectify the end effect, ultimately deriving a theoretical model to quantify the flow rate, which satisfactorily describes the molecular dynamics simulation results. This research enhances our understanding on the driving mechanisms of nanoflows, providing valuable insights for further exploration in fluid dynamics on the nanoscale.

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On the applicability of Young–Laplace equation for nanoscale liquid drops

Cited by 6 publications

References 12 publications

Surface tension of supercooled water nanodroplets from computer simulations

Surface tension of supercooled water nanodroplets from computer simulations

Molecular Simulations Probing the Thermophysical Properties of Homogeneously Stretched and Bubbly Water Systems

A strategy to drive nanoflow using Laplace pressure and the end effect

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