Theoretical Study of Phase Transition, Surface Tension, and Nucleation Rate Predictions for Argon

Zhou, Di; Zeng, Ming; Mi, Jianguo; Zhong, Chongli

doi:10.1021/jp104969c

Cited by 16 publications

(10 citation statements)

References 54 publications

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“…Subsequent studies, however, have also found δ to be negligible or even equal to zero [20,63,76], positive and larger than σ [25,66], negative with −σ < δ < 0 [22,24,77] or negative and diverging (δ 0 = −∞) in the planar limit [78], while others have claimed that the sign of δ is curvature dependent itself [79,80]. Thereby, they have only proven the mutual inconsistency of their assumptions and methods, while nothing is truely known about δ and the dependence of the surface tension on curvature.…”

Section: Discussionmentioning

confidence: 96%

Excess equimolar radius of liquid drops

et al. 2012

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The curvature dependence of the surface tension is related to the excess equimolar radius of liquid drops, i.e., the deviation of the equimolar radius from that defined with the macroscopic capillarity approximation. Based on the Tolman [J. Chem. Phys. 17, 333 (1949)] approach and its interpretation by Nijmeijer et al. [J. Chem. Phys. 96, 565 (1991)], the surface tension of spherical interfaces is analysed in terms of the pressure difference due to curvature. In the present study, the excess equimolar radius, which can be obtained directly from the density profile, is used instead of the Tolman length. Liquid drops of the truncated-shifted Lennard-Jones fluid are investigated by molecular dynamics simulation in the canonical ensemble, with equimolar radii ranging from 4 to 33 times the Lennard-Jones size parameter σ. In these simulations, the magnitudes of the excess equimolar radius and the Tolman length are shown to be smaller than σ/2. Other methodical approaches, from which mutually contradicting findings have been reported, are critically discussed, outlining possible sources of inaccuracy.

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Section: Discussionmentioning

confidence: 96%

Excess equimolar radius of liquid drops

et al. 2012

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“…Approximate theoretical approaches suggest that the inclusion of three-body interactions will lead to more accurate predictions of the surface tension. 20,29 In this paper, we calculate the surface tension of argon by molecular simulation using the Monte Carlo method with a three-body potential. We show that an excellent agreement can be found with experimental data, providing that the longrange corrections are included with care and that a sufficiently large cut-off is used to avoid the need for the inclusion of the long-range correction to the potential energy at each step in the Markov Chain.…”

Section: Introductionmentioning

confidence: 99%

The gas-liquid surface tension of argon: A reconciliation between experiment and simulation

Goujon

Malfreyt

Tildesley

2014

The Journal of Chemical Physics

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We present a simulation of the liquid-vapor interface of argon with explicit inclusion of the three-body interactions. The three-body contributions to the surface tension are calculated using the Kirkwood-Buff approach. Monte Carlo calculations of the long-range corrections to the three-body contribution are calculated from the radial distribution function g((2))(z1, cos θ12, r12). Whereas the effective two-body potentials overestimate the surface tension by more than 15%, the inclusion of the three-body potential provides an excellent agreement with the experimental results for temperatures up to 15 K below the critical temperature. We conclude that the three-body interactions must be explicitly included in accurately modelling the surface tension of argon.

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“…36,37,39 The size of the simulation box that we chose is 70 × 70 × 70 in lattice unit. Periodic boundaries conditions were employed in x-and y-directions, while a mirror boundary condition was used in z-direction.…”

Section: Model and Methodsmentioning

confidence: 99%

Stability of micro-Cassie states on rough substrates

Guo

Liu

Lohse

et al. 2015

The Journal of Chemical Physics

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We numerically study different forms of nanoscale gaseous domains on a model for rough surfaces. Our calculations based on the constrained lattice density functional theory show that the inter-connectivity of pores surrounded by neighboring nanoposts, which model the surface roughness, leads to the formation of stable microscopic Cassie states. We investigate the dependence of the stability of the micro-Cassie states on substrate roughness, fluid-solid interaction, and chemical potential and then address the differences between the origin of the micro-Cassie states and that of surface nanobubbles within similar models. Finally, we show that the micro-Cassie states share some features with experimentally observed micropancakes at solid-water interfaces.

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Theoretical Study of Phase Transition, Surface Tension, and Nucleation Rate Predictions for Argon

Cited by 16 publications

References 54 publications

Excess equimolar radius of liquid drops

Excess equimolar radius of liquid drops

The gas-liquid surface tension of argon: A reconciliation between experiment and simulation

Stability of micro-Cassie states on rough substrates

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