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Research Papers

Evaluations of Molecular Dynamics Methods for Thermodiffusion in Binary Mixtures

[+] Author and Article Information
Seyedeh H. Mozaffari

Department of Mechanical and Industrial Engineering,
Ryerson University,
350 Victoria Street,
Toronto, ON M5B 2K3, Canada
e-mail: s2mozaff@ryerson.ca

Seshasai Srinivasan

Assistant Professor
School of Engineering Practice and Technology,
McMaster University,
1280 Main Street West,
Hamilton, ON L8S 4L8, Canada;
Department of Mechanical Engineering, McMaster University,
1280 Main Street West,
Hamilton, ON L8S 4L8, Canada;
Adjunct Professor
Department of Mechanical and Industrial Engineering,
Ryerson University,
350 Victoria Street,
Toronto, ON M5B 2K3, Canada
e-mail: ssriniv@mcmaster.ca

M. Ziad Saghir

Professor
Department of Mechanical and
Industrial Engineering,
Ryerson University,
350 Victoria Street,
Toronto, ON M5B 2K3, Canada
e-mail: zsaghir@ryerson.ca

Contributed by the Heat Transfer Division of ASME for publication in the JOURNAL OF THERMAL SCIENCE AND ENGINEERING APPLICATIONS. Manuscript received May 31, 2016; final manuscript received September 27, 2016; published online April 11, 2017. Assoc. Editor: Pedro Mago.

J. Thermal Sci. Eng. Appl 9(3), 031011 (Apr 11, 2017) (9 pages) Paper No: TSEA-16-1153; doi: 10.1115/1.4035939 History: Received May 31, 2016; Revised September 27, 2016

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.

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References

Figures

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Fig. 1

Schematic view of simulation box

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Fig. 2

Dimensionless temperature distribution inside the simulation box for equimolar mixture of Ar–Kr using the HEX, RNEMD (with swapping time = 20 time-step) and MHEX algorithms

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Fig. 3

Kr concentration profile inside the simulation box for equimolar mixture of Ar–Kr using the HEX, RNEMD (with swapping time = 20 time-step) and MHEX algorithms

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Fig. 4

Ar concentration profile inside the simulation box for equimolar mixture of Ar–Kr using the HEX, RNEMD (with swapping time = 20 time-step) and MHEX algorithms

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Fig. 5

Average dimensionless temperature distribution in middle layers for nonequimolar nC6–nC10 mixture using the HEX, RNEMD (with swapping time = 20 time-step), and MHEX algorithms

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Fig. 6

Average mole fraction trend of nC10 in middle layers for nonequimolar nC6–nC10 mixture using the HEX, RNEMD (with swapping time = 20 time-step) and MHEX algorithms

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Fig. 7

Average mole fraction trend of nC6 in middle layers for nonequimolar nC6–nC10 mixture using the HEX, RNEMD (with swapping time = 20 time-step), and MHEX algorithms

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Fig. 8

Average dimensionless temperature distribution in middle layers for nC5–nC10 mixture with an initial uniform mole fraction of nC5 = 0.8, using the HEX, and MHEX algorithms

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Fig. 9

Average mole fraction trend of nC10 in middle layers for nC5–nC10 mixture with an initial uniform mole fraction of nC5 = 0.8, using the HEX, and MHEX algorithms

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Fig. 10

Average mole fraction trend of nC5 in middle layers for nC5–nC10 mixture with an initial uniform mole fraction of nC5 = 0.8, using the HEX, and MHEX algorithms

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Fig. 11

Thermodiffusion factor versus velocity swapping time for RNEMD method

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