Effect of gravity orientation in the study of thermodiffusion

Mousavi, Seyyed Arash; Yousefi, Tooraj; Saghir, Ziad

doi:10.1002/cjce.22710

Cited by 6 publications

(3 citation statements)

References 34 publications

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“…On the other hand, several external sources of errors including undesired natural convection fields, mechanical vibrations as well as post-processing errors compromise the accuracy of experimental methods [62][63][64]. In fact, in view of these experimental error sources, recently, there has been a significant surge in conducting the thermodiffusion experiments on reduced-gravity environment to investigate the impact of vibrations and minimalize the unwanted effect of gravity [65][66][67][68].…”

Section: Computational Modelsmentioning

confidence: 99%

“…Thermodiffusion plays a significant role in various natural phenomena and numerous industrial applications including the oceanic thermohaline circulation [27], convection in stars [28], biomolecular binding [45,56,127], isotope separation in fluid mixtures [128,129] and polymer characterization [14,130]. Apart from these, thermodiffusion also plays an important role in the stratification of components in crude oil reservoirs [62,131,132].…”

Section: Introductionmentioning

confidence: 99%

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Molecular Dynamics Calculation Of Thermodiffusion Coefficients In Binary And Ternary Mixtures

Mozaffari¹

2021

Preprint

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Thermodiffusion phenomenon in fluid mixtures has been investigated by several scientists in theoretical as well as experimental fields for decades. Nevertheless, due to shortcomings of both methods, interest in searching for alternative approaches to shed some light on molecular scale of the phenomenon has spurred. The objective of this thesis is to develop an accurate molecular dynamics (MD) algorithm that can predict thermodiffusive separation in binary and ternary fluid mixtures. More importantly, the proposed algorithm should be computationally efficient in order to be suitable for integration into multi-scale computational models to simulate thermodiffusion in a large system such as an oil reservoir. In developing such an effective and efficient computational tool, this thesis introduces a modified heat exchange algorithms, wherein, a new mechanism is introduced to rescale velocities which curbs the energy loss in the system and at the same time minimizes the computational time. The performance of the new algorithm in studying Soret effect for binary and ternary mixtures has been compared with other non-equilibrium molecular dynamics (NEMD) models including regular heat exchange algorithm (HEX) and reverse non-equilibrium molecular dynamics (RNEMD). Different types of binary mixtures were studied including one equimolar mixture of argon (Ar)-krypton (Kr) above its triple point, non-equimolar normal alkane mixtures of hexane (nC6)-decane (nC10) as well as hexane (nC6)-dodecane (nC12) for six compositions, three non-equimolar mixtures of pentane (nC5) decane (nC10) at atmospheric temperature and pressure. Additionally, the new algorithm was validated for different ternary mixtures including ternary normal alkanes methane (nC1)-butane (nC4)- dodecane (nC12) for three compositions, and one composition of different types of alkane mixture of 1,2,3,4-tetrahydronaphthalene (THN)-dodecane (nC12)-sobutylbenzene (IBB). The new algorithm demonstrates a significant improvement in reducing the energy loss by nearly 32%. Additionally, the new algorithm is about 7-9% more computationally efficient than the regular HEX for medium and large systems. In terms of direction of thermodiffusive segregations in binary mixtures, in agreement with the experimental data, the new algorithm shows that the heavier component moves towards the cold region whereas the lighter component accumulates near the hot zone. Additionally, the strength of segregation process diminishes as the concentration of heavy component in the mixture increases. The new algorithm improved the prediction of thermodiffusion factor in binary mixtures by 24% in binary mixtures. With respect to the ternary mixtures, similarly to binary mixtures the heaviest and lightest component in the mixture move towards, cold and hot zones, respectively. While the intermediate component shows the least tendency to segregate. In terms of the strength of Soret effect, the new algorithm is about 17% more accurate than the regular HEX algorithm with respect to experimental data.

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Section: Computational Modelsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Calculation Of Thermodiffusion Coefficients In Binary And Ternary Mixtures

Mozaffari¹

2021

Preprint

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“…Temperature nonuniformity in a homogeneous fluid mixture leads to a coupled mass and heat transport phenomenon, which is called the Soret effect or thermodiffusion . Several natural phenomena including the physical concept of solar ponds, ocean salinity, and stratification of constituents in hydrocarbon reservoirs are influenced by the thermodiffusion phenomenon. Apart from this, the Soret effect has various industrial applications including controlling the mass transport in living matters, polymer characterization, associating mixtures, and isotope fractionation …”

Section: Introductionmentioning

confidence: 99%

A Study on Thermodiffusion in Ternary Liquid Mixtures Using Enhanced Molecular Dynamics Algorithm with Experimental Validation

2018

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The objective of this paper is to study thermodiffusive flow in several ternary liquid mixtures of dodecane (nC12)‐1,2,3,4‐tetrahydronaphthalene (THN)‐isobutylbenzene (IBB) for four different compositions at normal pressure and temperature using our recently proposed modified heat exchange (mHEX) algorithm. Predictions from this algorithm are compared with the experimental data obtained in the reduced gravity environment. Comparisons have also been made with the standard heat exchange algorithm to show that the mHEX algorithm is significantly better in predicting the thermodiffusive separation.

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Natural convection induced by unintended horizontal temperature distribution in a narrow-closed container heated from above

Orikasa

Osada

Inatomi

et al. 2022

International Journal of Heat and Mass Transfer

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Effect of gravity orientation in the study of thermodiffusion

Cited by 6 publications

References 34 publications

Molecular Dynamics Calculation Of Thermodiffusion Coefficients In Binary And Ternary Mixtures

Molecular Dynamics Calculation Of Thermodiffusion Coefficients In Binary And Ternary Mixtures

A Study on Thermodiffusion in Ternary Liquid Mixtures Using Enhanced Molecular Dynamics Algorithm with Experimental Validation

Natural convection induced by unintended horizontal temperature distribution in a narrow-closed container heated from above

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