Thermodiffusion In Binary Mixture Research Articles

Evaluations of Molecular Dynamics Methods for Thermodiffusion in Binary Mixtures

The objective of this paper is to investigate the behavior of two well-known boundary-driven molecular dynamics (MD) approaches, namely, reverse nonequilibrium molecular dynamics (RNEMD) and heat exchange algorithm (HEX), as well as introducing a modified HEX model (MHEX) that is more accurate and computationally efficient to simulate the mass and heat transfer mechanism. For this investigation, the following binary mixtures were considered: one equimolar mixture of argon (Ar) and krypton (Kr), one nonequimolar liquid mixture of hexane (nC6) and decane (nC10), and three nonequimolar mixtures of pentane (nC5) and decane. In estimating the Thermodiffusion factor in these mixtures using the three methods, it was found that consistent with the findings in the literature, RNEMD predictions have the largest error with respect to the experimental data. Whereas, the MHEX method proposed in this work is the most accurate, marginally outperforming the HEX method. Most importantly, the computational efficiency of MHEX method is the highest, about 7% faster than the HEX method. This makes it more suitable for integration with multiscale computational models to simulate thermodiffusion in a large system such as an oil reservoir.

Group classification for equations of thermodiffusion in binary mixture

Group classification problem is solved for equations of motion of a binary mixture under the buoyancy force and thermodiffusion effect. These equations are parameterized by five arbitrary functions of two arguments. The admissible Lie symmetry algebras of generators are found depending on arbitrary elements. These results are useful for analytical and numerical modeling of the convection in binary mixtures.

Influence of vibrations on thermodiffusion in binary mixture: A benchmark of numerical solutions

Double-diffusive and vibrational convection with the Soret effect is considered in a cubic rigid cell filled with water (90%) and isopropanol (10%), subjected to a temperature difference between opposite lateral walls. Numerical simulations are carried out for g-jitter induced flow. The direction of g-jitter is the same as the residual gravity vector, which is perpendicular to the applied temperature gradient. Along with various combinations of static and oscillatory components, vibrations with two different frequencies are examined: (a) when the period of oscillations is smaller than any characteristic time (viscous, thermal, and diffusion), f=0.2Hz; (b) when the period of oscillations is comparable with viscous time, f=0.01Hz. Component separation due to the Soret effect under these driving actions is analyzed. The concept of time-averaged models is applied for the explanation of the high-frequency results. The interplay between the mean and fluctuating motions is discussed. Three research groups performed a benchmark of numerical solutions of three-dimensional Navier-Stokes, energy, and concentration equations using the true physical parameters for a future Space experiment. The objective of this paper is twofold: (i) to carry out an accurate study of heat and mass transfer in a binary liquid with the Soret effect in the presence of steady residual gravity and its oscillatory component; (ii) to carry out a benchmark of numerical solutions.

Solutal thermodiffusion in binary mixture in the presence of g-jitter

The phenomenon of mass flux in a mixture due to a temperature gradient is known as the Soret effect or thermal diffusion. This effect is usually small but can be quite important in the analysis of compositional variation in hydrocarbon reservoirs. Diffusion-dominated experiments on-board the International Space Station will be greatly affected by convective flow due to the residual acceleration field and/or to oscillatory g-jitters caused by several sources. In this paper we are interested in investigating the flow due to thermal diffusion for different oscillatory g-jitters. The model considered is a rectangular rigid cavity filled with a binary mixture of methane and normal butane, subject to a temperature difference on its end walls and radiation heat transfer on the lateral ones. The non-linear differential equations for the mass-thermo-vibrational problem are derived in the case of a unique mode oscillatory acceleration. The full transient Navier–Stokes equations coupled with the mass and heat transfer formulations and the equation of state of the fluid are solved numerically using the finite element technique. Results revealed that the thermal diffusion is important and drives a strong convection. Convection is enhanced and therefore temperature and species profiles distortion from purely diffusive condition increases when a parallel g-jitter is added to the residual gravity, in a destabilizing configuration. The numerical study shows that both residual gravity and g-jitter may be detrimental but also beneficial to achieve purely diffusive conditions, according to the orientation of the vibration direction and the residual gravity vector, relative to the direction of the main density gradient. For the different configurations investigated, the g-jitter is found to reduce compositional variation. When the stable regime is attained, thermal and compositional quantities fluctuate following a mode whose frequency is equal to that of the initially imposed vibration. Even if the temperature fluctuation at a given point remains small, the compositional variation due to residual g-jitter convection is not negligible.