Shear viscosity and thermal conductivity of dipolar real fluids from equilibrium molecular dynamics simulation

Fernandez, G. A.; Vrabec, Jadran; Hasse, Hans

doi:10.1016/j.cryogenics.2006.05.004

Cited by 16 publications

(5 citation statements)

References 29 publications

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“…The work presented here for the Mie potential extends previous work of our group on other molecular model classes, namely the 2CLJQ [4,6,[37][38][39][40][41][42][43] and the 2CLJD [3,[44][45][46] potential.…”

Section: Introductionsupporting

confidence: 68%

Simultaneous description of bulk and interfacial properties of fluids by the Mie potential

et al. 2016

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The vapor-liquid equilibrium (VLE) of the Mie potential, where the dispersive exponent is constant (m = 6) while the repulsive exponent n is varied between 9 and 48, is systematically investigated by molecular simulation. For systems with planar vapor-liquid interfaces, long-range correction expressions are derived, so that interfacial and bulk properties can be computed accurately. The present simulation results are found to be consistent with the available body of literature on the Mie fluid which is substantially extended. On the basis of correlations for the considered thermodynamic properties, a multicriteria optimization becomes viable. Thereby, users can adjust the three parameters of the Mie potential to the properties of real fluids, weighting different thermodynamic properties according to their importance for a particular application scenario. In the present work, this is demonstrated for carbon dioxide for which different competing objective functions are studied which describe the accuracy of the model for representing the saturated liquid density, the vapor pressure and the surface tension. It is shown that models can be found which describe simultaneously the saturated liquid density and vapor pressure with good accuracy, and it is discussed to what extent this accuracy can be upheld as the model accuracy for the surface tension is further improved.

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Section: Introductionsupporting

confidence: 68%

Simultaneous description of bulk and interfacial properties of fluids by the Mie potential

et al. 2016

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“…They also have shown to predict reliably Joule-Thomson inversion curves for pure fluids and mixtures [245,246] covering a wide range of state points but also transport properties [247][248][249][250][251].…”

Section: Pure Fluid Modelsmentioning

confidence: 94%

Molecular models for 267 binary mixtures validated by vapor–liquid equilibria: A systematic approach

Vrabec

Huang

Hasse

2009

Fluid Phase Equilibria

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“…The models were found to be quite accurate, yielding mean deviations relative to experiments of less than 5% for all properties. Fernańdez et al 144 used the same 2CLJD pair potential as Stoll et al 143 to calculate dynamic properties such as shear viscosity and thermal conductivity of ten refrigerants, including CFC-11 (CFCl 3 ), CFC-12, HCFC-22, HFC-23, HFC-41 (CH 3 F), HCFC-123, HFC-134a, HCFC-142b (CH 3 CF 2 Cl), HFC-143a, and HFC-152a. Equilibrium MD simulations with the Green−Kubo method were conducted to calculate viscosity and thermal conductivity.…”

Section: Molecular Simulation Of Refrigerants and Their Mixturesmentioning

confidence: 99%

Ionic Liquids for the Separation of Fluorocarbon Refrigerant Mixtures

Baca,

Al-Barghouti,

Wang

et al. 2024

Chem. Rev.

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This review discusses the research being performed on ionic liquids for the separation of fluorocarbon refrigerant mixtures. Fluorocarbon refrigerants, invented in 1928 by Thomas Midgley Jr., are a unique class of working fluids that are used in a variety of applications including refrigeration. Fluorocarbon refrigerants can be categorized into four generations: chlorofluorocarbons, hydrochlorofluorocarbons, hydrofluorocarbons, and hydrofluoroolefins. Each generation of refrigerants solved a key problem from the previous generation; however, each new generation has relied on more complex mixtures that are often zeotropic, near azeotropic, or azeotropic. The complexity of the refrigerants used and the fact that many refrigerants form azeotropes when mixed makes handling the refrigerants at end of life extremely difficult. Today, less than 3% of refrigerants that enter the market are recycled. This is due to a lack of technology in the refrigerant reclaim market that would allow for these complex, azeotropic refrigerant mixtures to be separated into their components in order to be effectively reused, recycled, and if needed repurposed. As the market for recovering and reclaiming refrigerants continues to grow, there is a strong need for separation technology. Ionic liquids show promise for separating azeotropic refrigerant mixtures as an entrainer in extractive distillation process. Ionic liquids have been investigated with refrigerants for this application since the early 2000s. This review will provide a comprehensive summary of the physical property measurements, equations of state modeling, molecular simulations, separation techniques, and unique materials unitizing ionic liquids for the development of an ionic-liquid-based separation process for azeotropic refrigerant mixtures.

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Shear viscosity and thermal conductivity of dipolar real fluids from equilibrium molecular dynamics simulation

Cited by 16 publications

References 29 publications

Simultaneous description of bulk and interfacial properties of fluids by the Mie potential

Simultaneous description of bulk and interfacial properties of fluids by the Mie potential

Molecular models for 267 binary mixtures validated by vapor–liquid equilibria: A systematic approach

Ionic Liquids for the Separation of Fluorocarbon Refrigerant Mixtures

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