Vapor–liquid phase coexistence curves for Morse fluids

Singh, Jayant K.; Adhikari, Jhumpa; Kwak, Sang Kyu

doi:10.1016/j.fluid.2006.07.010

Cited by 72 publications

(93 citation statements)

References 22 publications

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“…The method enables one to evaluate the infinite-system interfacial tension by extrapolating a series of finite-system interfacial free energies. GC-TMMC has been applied recently for variety of systems, 29,[49][50][51][52][53][54] mainly due to the ease of utilizing parallel processors and efficiency over GEMC. 55 In this work, we applied GC-TMMC to evaluate the phase coexistence data of variable SW fluid of interaction range = 1.25, 1.75, 2.0, and 3.0.…”

Section: ͑12͒mentioning

confidence: 99%

Vapor-liquid critical and interfacial properties of square-well fluids in slit pores

Jana

Singh

Kwak

2009

The Journal of Chemical Physics

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Computer simulation studies of a square-well fluid in a slit pore. Spreading pressure and vapor-liquid phase equilibria using the virtual-parameter-variation method J. Chem. Phys. 112, 5168 (2000) Vapor-liquid phase equilibria of square-well ͑SW͒ fluids of variable interaction range: = 1.25, 1.75, 2.0, and 3.0 in hard slit pores are studied by means of grand-canonical transition-matrix Monte Carlo ͑GC-TMMC͒ simulation. Critical density under confinement shows an oscillatory behavior as slit width, H, reduced from 12 to 1 . Two linear regimes are found for the shift in the critical temperature with the inverse in the slit width. The first regime is seen for H Ͼ 2.0 with linear increase in the slope of shift in the critical temperature against inverse slit width with increasing interaction range. Subsequent decrease in H has little consequence on the critical temperature and it remains almost constant. Vapor-liquid surface tensions of SW fluids of variable well extent in a planar slit pore of variable slit width are also reported. GC-TMMC results are compared with that from slab based canonical Monte Carlo and molecular dynamics techniques and found to be in good agreement. Although, vapor-liquid surface tension under confinement is found to be lower than the bulk surface tension, the behavior of surface tension as a function of temperature is invariant with the variable pore size. Interfacial width, , calculated using a hyperbolic function increases with decreasing slit width at a given temperature, which is contrary to what is being observed recently for cylindrical pores. Inverse scaled interfacial width ͑ / H͒, however, linearly increases with increase in the scaled temperature ͑T c,bulk − T͒ / T c,bulk .

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Section: ͑12͒mentioning

confidence: 99%

Vapor-liquid critical and interfacial properties of square-well fluids in slit pores

Jana

Singh

Kwak

2009

The Journal of Chemical Physics

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“…However, in literature there are results for systems of many particles interacting via pair potential possessing the Fourier transform. For instance, the Morse fluid has already been studied: within the integral equation approach [12], by Monte Carlo simulations using both N pT plus test particle method [13] and the grand-canonical transition matrix method [14]. Usage of such potentials may be sufficient for some purposes, for example, to describe the liquid-vapor coexistence in liquid metals [12,14].…”

Section: Introductionmentioning

confidence: 99%

“…For instance, the Morse fluid has already been studied: within the integral equation approach [12], by Monte Carlo simulations using both N pT plus test particle method [13] and the grand-canonical transition matrix method [14]. Usage of such potentials may be sufficient for some purposes, for example, to describe the liquid-vapor coexistence in liquid metals [12,14]. The description of such systems does not need the hardspheres reference system and, consequently, all the interaction -short-and long-ranged -can be accounted in the framework of a unified approach within the collective variables method.…”

Section: Introductionmentioning

confidence: 99%

“…(2.4) in the form of the Morse potential, where U 1 (l 12 ) is the attractive part 14) and Ψ(l 12 ) is the repulsive component.…”

Section: So Introducing the Cell Model We Conditionally Divide Volumementioning

confidence: 99%

“…The parameter α describes an effective radius of attraction. Widespread use, and multitudinous results from numerical calculations [12,13,14] became the main reason stipulated for the choice of Morse potential as the interaction potential U (l 12 ) between cells. The Fourier transform of this potential has the form…”

Section: So Introducing the Cell Model We Conditionally Divide Volumementioning

confidence: 99%

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Representation of the grand partition function of the cell model: The state equation in the mean-field approximation

Kozlovskii

Dobush

2016

Journal of Molecular Liquids

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The method to calculate the grand partition function of a particle system, in which constituents interact with each other via potential, that include repulsive and attractive components, is proposed. The cell model, which was introduced to describe critical phenomena and phase transitions, is used to provide calculations. The exact procedure of integration over particle coordinates and summation over number of particles is proposed. As a result, an evident expression for the grand partition function of the fluid cell model is obtained in the form of multiple integral over collective variables. As it can be seen directly from the structure of the transition jacobian, the present multiparticle model appeared to be different from the Ising model, which is widely used to describe fluid systems. The state equation, which is valid for wide temperature ranges both above and below the critical one, is derived in mean-field approximation. The pressure calculated for the cell model at temperatures above the critical one is found to be continuously increasing function of temperature and density. The isotherms of pressure as a function of density have horizontal parts at temperatures below the critical one.

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Molecular Simulation: Can it Help in the Development of Micro and Nano Devices?

Singh

2009

Microfluidics and Microfabrication

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Vapor–liquid phase coexistence curves for Morse fluids

Cited by 72 publications

References 22 publications

Vapor-liquid critical and interfacial properties of square-well fluids in slit pores

Vapor-liquid critical and interfacial properties of square-well fluids in slit pores

Representation of the grand partition function of the cell model: The state equation in the mean-field approximation

Molecular Simulation: Can it Help in the Development of Micro and Nano Devices?

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