Estimation of spinodals from the density profile of the vapor–liquid interface

Imre, Attila R.; Kraska, Thomas

doi:10.1016/j.fluid.2009.06.007

Cited by 6 publications

(6 citation statements)

References 40 publications

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“…[42−44] and references therein. The similarity is not only qualitative but, as proposed previously [44,45], the bulk spinodal can be estimated with a fairly good accuracy from the minimal value of the tangential pressure component of the liquidvapor interface layer, p T,min (T), in the following way:…”

Section: Calculation Of Spinodals By Computer Simulationsupporting

confidence: 64%

Estimation of the Thermodynamic Limit of Overheating for Bulk Water from Interfacial Properties

et al. 2013

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The limit of overheating or expanding is an important property of liquids, which is relevant for the design and safety assessment of processes involving pressurized liquids. In this work, the thermodynamic stability limit -the so-called spinodal -of water is calculated by molecular dynamics computer simulation, using the molecular potential model of Baranyai and Kiss. The spinodal pressure is obtained from the maximal tangential pressure within a liquid-vapor interface layer. The results are compared to predictions of various equations of states. Based on these comparisons, a set of equations of state is identified which gives reliable results in the metastable (overheated or expanded) liquid region of water down to −55 MPa.

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Section: Calculation Of Spinodals By Computer Simulationsupporting

confidence: 64%

Estimation of the Thermodynamic Limit of Overheating for Bulk Water from Interfacial Properties

et al. 2013

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“…6 [9] which can also be used for the estimation of the liquid spinodal from equilibrium experimental data only [32] …”

Section: Resultsmentioning

confidence: 99%

“…For the analysis of the simulation data for the calculation of the pressure tensor we employ the method of Irving and Kirkwood [21]. As discussed earlier [22], it is more suitable that for example the Harasima method [23]. waves, however, the tanh functions are as good for the analysis required here [9,15].…”

Section: Methodsmentioning

confidence: 99%

Stability limits of n-nonane calculated from molecular dynamics interface simulations

Braun

Imre

Kraska

2013

The Journal of Chemical Physics

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Based on molecular dynamics simulation of the vapor-liquid interface the classical thermodynamic spinodal for n-nonane is estimated using an earlier developed method. The choice of n-nonane as investigated molecule originates from the question whether a deviation from the spherical symmetry of a molecule affects the prediction of the stability limit data. As a result we find that the estimated stability limit data for n-nonane are consistent within the experimental data available for the homologous series of the n-alkanes. It turns out that the slight alignment of the molecules parallel to the interface reported in the literature does not affect the method of transferring interface properties to the bulk phase stability limit.2

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“…22,23,38,39 It is known that the pressure in dependence of the density exhibits a van der Waals loop in the two phase region. 40,41 At interfaces, the long range contribution to the interaction potential plays an important role for all thermodynamic properties. [42][43][44] Nonetheless, there are also simulations applying a truncated and shifted potential, which neglects the whole long range contribution.…”

Section: Introductionmentioning

confidence: 99%

The influence of the liquid slab thickness on the planar vapor–liquid interfacial tension

Werth

Lishchuk

Horsch

et al. 2013

Physica A: Statistical Mechanics and its Applications

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One of the long standing challenges in molecular simulation is the description of interfaces. On the molecular length scale, finite size effects significantly influence the properties of the interface such as its interfacial tension, which can be reliably investigated by molecular dynamics simulation of planar vapor-liquid interfaces. For the Lennard-Jones fluid, finite size effects are examined here by varying the thickness of the liquid slab. It is found that the surface tension and density in the center of the liquid region decreases significantly for thin slabs. The influence of the slab thickness on both the liquid density and the surface tension is found to scale with 1/S 3 in terms of the slab thickness S, and a linear correlation between both effects is obtained. The results corroborate the analysis of Malijevský and Jackson, J. Phys.: Cond. Mat. 24: 464121 (2012), who recently detected an analogous effect for the surface tension of liquid nanodroplets.

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Estimation of spinodals from the density profile of the vapor–liquid interface

Cited by 6 publications

References 40 publications

Estimation of the Thermodynamic Limit of Overheating for Bulk Water from Interfacial Properties

Estimation of the Thermodynamic Limit of Overheating for Bulk Water from Interfacial Properties

Stability limits of n-nonane calculated from molecular dynamics interface simulations

The influence of the liquid slab thickness on the planar vapor–liquid interfacial tension

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