Mass Effect on Thermodiffusion using Molecular Dynamics

Galliéro, Guillaume; Bugel, Mathilde; Duguay, B.; Montel, François

doi:10.1515/jnetdy.2007.017

Cited by 41 publications

(59 citation statements)

References 12 publications

(26 reference statements)

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“…This implies that the gravity segregation is dominant over thermodiffusion for this acid gas mixture. This is expected as thermodiffusion is usually smaller in gases than in liquids (Wiegand 2004;Galliero et al 2007b). Nevertheless, it is clear from these MD results that neglecting thermodiffusion could lead to large errors when estimating the initial state of the reservoir.…”

Section: Realistic Acid Gas Mixturementioning

confidence: 77%

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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Section: Realistic Acid Gas Mixturementioning

confidence: 77%

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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“…To analyse a possible influence of the internal dynamic of the nanoparticle, two parameters Contrary to what occurs in simple LJ fluids 27 , results shown on Fig. 8 40,53 .…”

Section: Influence Of the Nature Of The Particlementioning

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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“…This has prompted theoretical [9][10][11][12][13][14][15][16] as well as experimental investigations [17][18][19][20] on thermodiffusion in hydrocarbon mixtures. While a theoretical formulation exists for multi-component mixtures [21], due to the complexity of the problem, experiments are often undertaken on binary [18,22,23] and ternary [24][25][26] hydrocarbon mixtures.…”

Section: Introductionmentioning

confidence: 99%

Thermodiffusion and molecular diffusion in binaryn-alkane mixtures: experiments and numerical analysis

Srinivasan

Mezquıa

Bou-Ali

et al. 2011

Philosophical Magazine

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New experimental data on the thermodiffusion and molecular diffusion coefficients of nine non-equimolar binary mixtures of nC 6 À nC i (i ¼ 10, . . . , 18) at 298 K and 1 atm have been reported. The data have been obtained using a combination of the thermogravitational column and the sliding symmetric tubes technique, respectively. It was found that with an increase in the disparity between the two components, the Soret effect becomes more dominant. Further, the stronger Soret effect weakens the molecular diffusion process. These trends are observed in the form of an increase in magnitude of the thermodiffusion coefficient and a decrease in the magnitude of the molecular diffusion coefficient. Numerical analysis was also performed using the principles of non-equilibrium thermodynamics. The model was able to predict the experimental data as well as the trends fairly accurately.

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Mass Effect on Thermodiffusion using Molecular Dynamics

Cited by 41 publications

References 12 publications

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

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

Thermodiffusion in model nanofluids by molecular dynamics simulations

Thermodiffusion and molecular diffusion in binaryn-alkane mixtures: experiments and numerical analysis

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