Surface tension of the most popular models of water by using the test-area simulation method

Vega, Carlos; Miguel, Enrique de

doi:10.1063/1.2715577

Cited by 696 publications

(832 citation statements)

References 69 publications

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“…The SPC/E model is a slight reparametrization of the simple point charge (SPC) model, with a modified value of q O (charge on oxygen atoms) and q H (charge on hydrogen atoms), in order to add an average polarization correction to the potential energy function. The properties of the SPC/E water model have been well studied with µ = 0.729 mPa s (González & Abascal 2010), ρ = 994 kg m −3 , γ LV = 0.0636 N m −1 , (Vega & De Miguel 2007) at 300 K and 1 bar, which are very close to those of the real bulk water. The solid atoms were modelled as uncharged LJ particles with σ S-S = 0.2637 nm and ε S-S = 42.5723 kJ mol −1 , which were chosen to be hydrophilic to the SPC/E water.…”

Section: Molecular Dynamics Simulationsmentioning

confidence: 76%

“…In order to execute MD simulations that are geometrically and physically similar to the experiments, a liquid-solid pair should be carefully chosen so that the fringe propagates L ∼ 1 nm during several nanoseconds. We choose the liquid to be water using the extended simple point charge (SPC/E) water model (Berendsen, Grigera & Straatsma 1987) with µ = 0.729 mPa s (González & Abascal 2010), ρ = 994 kg m −3 , γ LV = 0.0636 N m −1 , (Vega & De Miguel 2007), and L ∼ 1 nm for the SPC/E water droplet at 300 K and 1 bar. Consequently Oh ∼ 1 in the MD simulations, the same order as Oh in the experiments.…”

Section: Multiscale Experimentsmentioning

confidence: 99%

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Multiscale dynamic wetting of a droplet on a lyophilic pillar-arrayed surface

2013

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Dynamic wetting of a droplet on lyophilic pillars was explored using a multiscale combination method of experiments and molecular dynamics simulations. The excess lyophilic area not only provided excess driving force, but also pinned the liquid around the pillars, which kept the moving contact line in a dynamic balance state every period of the pillars. The flow pattern and the flow field of the droplet on the pillar-arrayed surface, influenced by the concerted effect of the liquid-solid interactions and the surface roughness, were revealed from the continuum to the atomic level. Then, the scaling analysis was carried out employing molecular kinetic theory. Controlled by the droplet size, the density of roughness and the pillar height, two extreme regimes were distinguished, i.e. R ∼ t 1/3 for the rough surface and R ∼ t 1/7 for the smooth surface. The scaling laws were validated by both the experiments and the simulations. Our results may help in understanding the dynamic wetting of a droplet on a pillar-arrayed lyophilic substrate and assisting the future design of pillar-arrayed lyophilic surfaces in practical applications.

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Section: Molecular Dynamics Simulationsmentioning

confidence: 76%

Section: Multiscale Experimentsmentioning

confidence: 99%

Multiscale dynamic wetting of a droplet on a lyophilic pillar-arrayed surface

2013

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“…However, the complete sampling of bubble-in-liquid configurations would require a simulation with an impractically large number of molecules [31,32]. This problem can be avoided when the external pressure is high so that the bubbles are small enough to fit in the simulation cell.…”

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confidence: 99%

Limit of Metastability for Liquid and Vapor Phases of Water

et al. 2014

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We report the limits of superheating of water and supercooling of vapor from Monte Carlo simulations using microscopic models with configurational enthalpy as the order parameter. The superheating limit is well reproduced. The vapor is predicted to undergo spinodal decomposition at a temperature of T vap sp ¼ 46 AE 10°C (0°C ≪ T vap sp ≪ 100°C) under 1 atm. The water-water network begins to form at the supercooling limit of the vapor. Three-dimensional water-water and cavity-cavity unbroken networks are interwoven at critically superheated liquid water; if either network breaks, the metastable state changes to liquid or vapor. DOI: 10.1103/PhysRevLett.112.157802 PACS numbers: 61.20.Ja, 64.60.Q−, 64.70.F− Water is presumably the most used and the most studied substance among all the chemicals known to mankind. In particular, scientists have been attracted to the diverse structures of water clusters, liquid, and ice resulting from different orientations of hydrogen bonds and the associated phenomena [1][2][3][4][5][6][7][8][9][10][11][12][13][14]. However, the liquid-vapor transition of water has been a subject of less intense investigation [15,16] because of difficulties in both experiment and computation due to the complicated metastable states separating the liquid and vapor phases. Given that everyday life experiences water evaporation and dew drops, it is ironic that these physical or chemical phenomena are not adequately understood. Simply, we are familiar with the generally learned fact that water boils at 100°C or 373 K at 1 atm. However, water can be superheated up to 603 K at 1 atm, and water vapor can be supercooled considerably below the boiling point [17][18][19][20][21] though the limit of supercooling is not known yet. This is due to unfavorable energetics at the formation of the liquid-vapor interface, which allow for the temporary existence of metastable states. According to the classical nucleation theory, the metastable states can be kept stable until stochastic fluctuations create the so-called critical cluster, which then grows spontaneously to make a new phase [22].However, these metastable states cease to exist when the liquid or vapor is brought to its stability limit, or spinodal. In this case, where the mother phase completely loses its thermodynamic stability, the phase transition takes place via spinodal decomposition [23]. It differs from classical nucleation in which the phase transition takes place at localized regions of space. Instead, the phase transition is considered to proceed by merging small embryos of daughter phase distributed uniformly over the space [24]. The lifetime of systems near the stability limit is too short to allow for accurate experimental determination of the spinodal. Hence, predicting the stability limit from a microscopic model of matter is of immense importance, given that there are a plethora of phenomena depending on the metastability throughout biology, meteorology, and industry [22].In this Letter, based on targeted sampling of metastable and unsta...

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“…The difference between the surface tension with anisotropic corrections and the experimental value is 4 mN/m (5%), which is less than for other water models but still not perfect, as also reported by Vega and de Miguel. 22 For the cyclohexane/water surface the simulated data follows a r −2 c line, as can be seen in Fig. 5.…”

Section: Resultsmentioning

confidence: 65%

“…22. If the system has a sharp interface (d = 0 or d/r c 1) the expressions simplify and we are left with a r −2 c -term in the tail-correction.…”

Section: A Hyperbolic Tangent-shaped Interfacementioning

confidence: 99%

Dispersion Corrections to the Surface Tension at Planar Surfaces

Lundberg

Edholm

2016

J. Chem. Theory Comput.

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Molecular dynamics simulations are usually performed using cutoffs (r c ) for the short-ranged dispersion interactions (r −6 ). For isotropic systems, long-range interactions are often added in a continuum approximation. This usually leads to excellent results that are independent of the cutoff length down to about 1 nm. For systems with interfaces or other anisotropic systems the situation is more complicated. We study here planar interfaces, focusing on the surface tension, which is sensitive to cutoffs.Previous analytic results giving the long-range correction to the surface tension of a liquid-vapor interface as a two-or three-dimensional integral are revisited. They are generalized by introducing a dispersion density profile which makes it possible to handle multi-component systems. For the simple but common hyperbolic tangent profile the integral may be Taylor-expanded in the dimensionless parameter obtained by dividing the profile width with the cutoff length. This parameter is usually small and excellent agreement with numerical calculations of the integral is obtained by keeping two terms in the expansion. The results are compared to simulations with different lengths of the cutoff for some simple systems. The surface tension in the simulations varies linearlyc , although a small r −4 c -term may be added to improve the agreement. The slope of the r −2 c -line could in several cases be predicted from the change in dispersion density at the interface. The disagreements observed in some cases when comparing to theory, occur when the finite cutoff used in the simulations causes structural differences compared to long-range cutoffs or Ewald summation for the r −6 -interactions.

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Surface tension of the most popular models of water by using the test-area simulation method

Cited by 696 publications

References 69 publications

Multiscale dynamic wetting of a droplet on a lyophilic pillar-arrayed surface

Multiscale dynamic wetting of a droplet on a lyophilic pillar-arrayed surface

Limit of Metastability for Liquid and Vapor Phases of Water

Dispersion Corrections to the Surface Tension at Planar Surfaces

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