On thermal diffusion in binary and ternary Lennard-Jones mixtures by non-equilibrium molecular dynamics

Galliéro, Guillaume; Duguay, B.; Caltagirone, Jean‐Paul; Montel, François

doi:10.1080/0141861031000107935

Cited by 39 publications

(50 citation statements)

References 15 publications

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“…Our code has shown to yield consistent values for noble gases and for simple alkane mixtures compared to experimental ones found in literature [9,17].…”

Section: Models and Methods Usedsupporting

confidence: 59%

“…The pseudocomponents have been defined thanks to the van der Waals one fluid approximation, relations (6), (7) and (9), applied on ethane/ndecane and on n-pentane/n-decane species. In a previous work [17] we have shown that an "equivalent" binary mixture defined so correctly mimics the thermal diffusion behaviour of the ternary mixture represented.…”

Section: Results In Ternary Mixturesmentioning

confidence: 99%

“…In a previous work, we have shown, for another reduced thermodynamics state, the possibility to estimate the thermal diffusion factor in nonequimolar mixtures using a simple correlation which needs both infinite dilution thermal diffusion factors and molar fractions [17]. For alkane mixtures it is possible to link linearly the thermal diffusion factor to the mass fraction: Then, combining equations (19) and (20) It is then possible, in the spirit of equation (8), to deduce a comprehensive reduced thermal diffusion factor that takes into account the influence of all the contributions evaluated by combining equation (23) and equation (16) To apply equation (24) to estimate the thermal diffusion factor in a mixture at T * =2.273 and ρ * =0.4227, we have supposed that the value defined in equilibrium mixture is a good approximation, meaning that:…”

Section: Results In Nonequimolar Binary Mixturesmentioning

confidence: 99%

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Thermal diffusion in Lennard–Jones fluids in the frame of the law of the corresponding states

Galliéro¹

2004

Fluid Phase Equilibria

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This work is related to the definition of a reduced thermal diffusion coefficient thanks to numerical microscale molecular dynamics simulations. This cross transport process, also called Soret effect, couples mass flux and thermal gradient and is still largely misunderstood. For this study, we have applied a boundary driven non equilibrium molecular dynamics algorithm on Lennard-Jones spheres mixtures. Simulations have been performed at a constant reduced supercritical state, using a van der Waals one fluid approximation in order to fulfil the law of the corresponding states. In binary mixtures, we have studied the molecular parameters and the molar fraction influences on thermal diffusion separately and then combined. It is shown that, on pressure and on thermal conductivity, the corresponding states law is fulfilled for a wide range of molecular 2 parameters ratios. In this frame, we have then constructed simple correlations which relate thermal diffusion factor to the mixture parameters. Combining the relations obtained, a reduced thermal diffusion factor taking into account all the various contributions has been defined. Finally, it is shown that this relation enables us to estimate thermal diffusion in various binary and ternary mixtures of Lennard-Jones spheres representing alkanes with a maximum deviation of 15 %.

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“…Our code has shown to yield consistent values for noble gases and for simple alkane mixtures compared to experimental ones found in literature [9,17].…”

Section: Models and Methods Usedsupporting

confidence: 59%

Section: Results In Ternary Mixturesmentioning

confidence: 99%

Section: Results In Nonequimolar Binary Mixturesmentioning

confidence: 99%

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Thermal diffusion in Lennard–Jones fluids in the frame of the law of the corresponding states

Galliéro¹

2004

Fluid Phase Equilibria

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“…ideal ones in the thermodynamic sense. Two thermodynamic conditions have been studied, one corresponding to a dense liquid at T * =1 and ρ * =0.8 and the second one to a dense supercritical gas at T * =1.686 and ρ * =0.477 that was studied previously 14 The second mixture is a n-decane/methane (modelled by LJ spheres) one at T * =1.686 and ρ * =0.477 previously studied 15 . By using the SPTA, it has been found that Besides, it is worth noting that the possibility of obtaining the SP T α coefficient for such fluid mixtures, for both infinite dilution limits, could be valuable as well because recently proposed models to estimate thermodiffusion [41][42] uses these data to predict the thermodiffusion on the whole molar fraction range.…”

Section: Simple Fluidsmentioning

confidence: 99%

Thermodiffusion in model nanofluids by molecular dynamics simulations

Galliéro

Volz

2008

The Journal of Chemical Physics

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In this work, a new algorithm is proposed to compute single particle (infinite dilution) thermodiffusion using Non-Equilibrium Molecular Dynamics simulations through the estimation of the thermophoretic force that applies on a solute particle. This scheme is shown to provide consistent results for simple Lennard-Jones fluids and for model nanofluids (spherical non-metallic nanoparticles + Lennard-Jones fluid) where it appears that thermodiffusion amplitude, as well as thermal conductivity, decrease with nanoparticles concentration. Then, in nanofluids in the liquid state, by changing the nature of the nanoparticle (size, mass and internal stiffness) and of the solvent (quality and viscosity) various trends are exhibited. In all cases the single particle thermodiffusion is positive, i.e. the nanoparticle tends to migrate toward the cold area. The single particle thermal diffusion 2 coefficient is shown to be independent of the size of the nanoparticle (diameter of 0.8 to 4 nm), whereas it increases with the quality of the solvent and is inversely proportional to the viscosity of the fluid. In addition, this coefficient is shown to be independent of the mass of the nanoparticle and to increase with the stiffness of the nanoparticle internal bonds. Besides, for these configurations, the mass diffusion coefficient behavior appears to be consistent with a Stokes-Einstein like law.3

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“…The contribution of thermodiffusion is difficult to quantify, mainly due to a lack of experimental data as well as accurate modelling for multi-component mixtures. Although noticeable progresses have been made during the last twenty years, see Assael et al (2014) and references therein, especially on ternary mixtures both theoretically (Firoozabadi et al 2000;Kempers 2001;Galliero et al 2003) and experimentally (Leahy-Dios et al 2005;Bou-Ali et al 2015) more work is necessary. Micro-gravity experiments are one possible way to provide further data on thermodiffusion in multicomponent mixtures (Georis et al 1998;Van Vaerenbergh et al 2009;Touzet et al 2011;Khlybov et al 2015).…”

Section: Introductionmentioning

confidence: 99%

Impact of Thermodiffusion on the Initial Vertical Distribution of Species in Hydrocarbon Reservoirs

Galliéro

Bataller

Croccolo

et al. 2015

Microgravity Sci. Technol.

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In this work we propose a methodology, based on molecular dynamics simulations, to quantify the influence of segregation and thermodiffusion on the initial state distribution of the fluid species in hydrocarbon reservoirs. This convection-free approach has been applied to a synthetic oil composed of three normal alkanes and to a real acid gas. It has been found that the thermodiffusion effect induced by the geothermal gradient is similar (but opposite in sign) to that due to segregation for both mixtures. In addition, because of the combined effect of thermal expansion Guillaume Galliero guillaume.galliero@univ-pau.fr and thermodiffusion, it has been observed that the density gradient can be reversed, in the presence of a geothermal gradient. These numerical results emphasize the need of improving our quantification of thermodiffusion in multicomponent mixtures. The SCCO-SJ10 experiments will be a crucial step towards this goal.

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On thermal diffusion in binary and ternary Lennard-Jones mixtures by non-equilibrium molecular dynamics

Cited by 39 publications

References 15 publications

Thermal diffusion in Lennard–Jones fluids in the frame of the law of the corresponding states

Thermal diffusion in Lennard–Jones fluids in the frame of the law of the corresponding states

Thermodiffusion in model nanofluids by molecular dynamics simulations

Impact of Thermodiffusion on the Initial Vertical Distribution of Species in Hydrocarbon Reservoirs

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