Phase behavior and fluid–solid surface tension of argon in slit pores and carbon nanotubes

Hamada, Yoshinobu; Koga, Kenichiro; Tanaka, Hideki

doi:10.1016/j.physa.2009.02.034

Cited by 9 publications

(4 citation statements)

References 15 publications

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“…32 The surface tension can be computed for example via the virial route or the surface free energy. 2,[33][34][35][36][37] The virial route is directly related to the common approach for calculating the pressure in a molecular simulation. 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.…”

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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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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“…In many applications, the axial pressure is the most important quantity for investigating phase transitions, , phase behavior of confined materials, and confined chemical reactions in nanoreactors . The axial pressure is also necessary for calculating the fluid-wall surface tension, for developing sophisticated equations of state for confined fluids, and for designing efficient pressure/temperature-driven release systems using a nanotube as a container. , Therefore, in Section , a molecular expression for the local axial pressure component is derived for rigid molecules, which preserves the consistency of the Harasima-type axial pressure component with the Ewald summation method in cylindrical coordinates. As an application, we investigate the axial pressure variation of water inside and outside a single-wall carbon nanotube (SWCNT).…”

Section: Introductionmentioning

confidence: 99%

Microscopic Pressure Tensor in Cylindrical Geometry: Pressure of Water in a Carbon Nanotube

Shi

Shen

Santiso

et al. 2020

J. Chem. Theory Comput.

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The microscopic pressure tensor plays an important role in understanding the mechanical stability, transport, and high-pressure phenomena of confined phases. The lack of an exact formulation to account for the long-range Coulombic contribution to the local pressure tensor in cylindrical geometries prevents the characterization of molecular fluids confined in cylindrical pores. To address this problem, we first derive the local cylindrical pressure tensor for Lennard-Jones fluids based on the Harasima (H) definition, which is expected to be compatible with the Ewald summation method. The test of the H-definition pressure equations in a homogeneous system shows that the radial and azimuthal pressure have unphysical radial dependence near the origin, while the axial pressure gives physically meaningful values. We propose an alternative contour definition that is more appropriate for cylindrical geometry and show that it leads to physically realistic results for all three pressure tensor components. With this definition, the radial and azimuthal pressures are of Irving–Kirkwood (IK) type, and the axial pressure is of Harasima type. Because of the practical interest in the axial pressure, we develop a Harasima/Ewald (H/E) method for calculating the long-range Coulombic contribution to the local axial pressure for rigid molecules. As an application, the axial pressure profile of water inside and outside a (20, 20) single-wall carbon nanotube is determined. The H/E method is compared to the IK method, which assumes a spherically truncated Coulombic potential. Detailed analysis of the pressure profile by both methods shows that the water confined in the nanotube is in a stretched state overall in the axial direction.

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“…Because of the confinement effect, the phase-change enthalpy and phase-change temperature of the phase-change material (PCM) confined in a pore are different from those in bulk. − Nevertheless, these contributions focus on only the influence of pore diameter. In fact, other parameters of the pore structure have effects on the phase-change performance, for example, the pore shape. − Liu et al investigated the phase-change behavior of tridecane–tetradecane mixtures confined in SBA-15 with the pore shape of ordered cylinder and the capillary porous glass (CPG) with the pore shape of disordered connected pore and found that the mixtures confined in SBA-15 displayed only a peak in the differential scanning calorimeter (DSC) curve, but those confined in CPG showed more than two peaks. This indicated that different pore shape also has influence on the phase-change properties of PCM confined in a porous matrix.…”

Section: Introductionmentioning

confidence: 99%

Enthalpy of Solid–Liquid Phase Change Confined in Porous Materials

Wang

2016

Ind. Eng. Chem. Res.

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The confinement effect of the solid−liquid phase in porous materials was explained only qualitatively in previous research because the pore structure is complicated and difficult to describe quantitatively. In this work, fractal theory was adopted to characterize quantitatively the pore shape by surface fractal dimension. A quantitative model that disclosed the relationship among the solid−liquid phase-change enthalpy, pore size, pore shape, and interfacial groups was proposed for phasechange materials confined in a porous matrix. Furthermore, the model was applied to hydrated salts/silica composite and hydrated salts/expanded graphite composite; the results show that the fitted values agree well with the experimental values.

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Phase behavior and fluid–solid surface tension of argon in slit pores and carbon nanotubes

Cited by 9 publications

References 15 publications

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

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

Microscopic Pressure Tensor in Cylindrical Geometry: Pressure of Water in a Carbon Nanotube

Enthalpy of Solid–Liquid Phase Change Confined in Porous Materials

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