Molecular Dynamics Simulation of the Nano- scale Solutal Marangoni Convection

https://doi.org/10.22146/ajche.49563

Yosuke Imai(1*), Takuya Yamamoto(2), Yasunori Okano(3), Ryuma Sato(4), Yasuteru Shigeta(5)

(1) Department of Materials Engineering Science, Osaka University, Machikaneyama 1-3, Toyonaka, Osaka 563-8531, Japan
(2) Department of Frontier Science for Advanced Environment, Tohoku University, 6-6-02 Aza Aoba, Aramaki, Aoba-ku, Sendai, Miyagi 980-8579, Japan
(3) Department of Materials Engineering Science, Osaka University, Machikaneyama 1-3, Toyonaka, Osaka 563-8531, Japan
(4) Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan
(5) Center for Computational Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan
(*) Corresponding Author

Abstract


Non-equilibrium molecular dynamics simulations for the 2- and 3-phase systems were performed to investigate the flow with two free surfaces in a nanoscale, where solute, water, and argon were assigned as each phase. We observed that the behaviors of some 3-phase systems significantly differ from those of 2-phase systems. In all 2- phase systems, the solutes just diffused into the water phase. On the other hand, the solutes were transferred along the liquid-gas interfaces in the case of 3-phase systems with a large surface tension gradient. These results indicated that solutal Marangoni convection existed even in the nano-scale and it affected mass transfer greatly.

Keywords


non-equilibrium molecular dynamics, concentration gradient, Marangoni convection, liquid film, flow fields, nano-scale



References

  1. Abraham, M. J., Van der Spoel, D. Lindahl, E., Hess, B. (2014) The GROMACS development team, GROMACS User Manual version 4.6.5, http://www.gromacs.org/ .
  2. Berendsen, H. J. C., Postma, J. P. M., Van Gunsteren, W., Dinola, A. and Haak, J. R. (1984) Molecular dynamics with coupling to an external bath, J. Chem. Phys. 81, 3684.
  3. Berendsen, H. J. C., Grigera, J. R. and Straatsma, T. P. (1987) The missing term in effective pair potentials, J. Phys. Chem. 91, 6269.
  4. Darken, L. S. (1948) Diffusion, mobility and their interrelation through free energy in binary metallic systems, Trans. Aime., 175, 184.
  5. Darden, T., York, D. and Pedersen, L. (1993) Particle mesh Ewald: An N•log(N) method for Ewald sums in large systems, J. Chem. Phys., 98, 10089.
  6. Das, K., Johnson, H. T. and Freund, J. B. (2015) Atomic-scale thermocapillary flow in focused ion beam milling, Phys. Fluids, 27, 052003.
  7. Hirata, A. (2007). A united theory for interphase transport phenomena with interfacial velocity and surface tension gradient: application to single crystal growth and microgravity science, Fluid Dyn. Mater. Process, 3, 203.
  8. Holt, J. K., Park, H. G., Wang, Y., Stadermann, M., Artyukhin, A.B., Grigoropoulos, C.P., Noy, A. and Bakajin, O. (2006) Fast mass transport through sub-2-nanometer carbon nanotubes, Science, 312, 1034.
  9. Jasper, J. J. (1972) The surface Tension of Pure Liquid Compounds, J. Phys. Chem. Ref. Data, 1, 841.
  10. Maier, H. A., Bopp, P. A. and Hampe, M. J. (2012) Non-equilibrium molecular dynamics simulation of the thermocapillary effect, Can. J. Chem. Eng., 902, 833.
  11. Martyna, G. J., Klein, M. L. and Tuckerman, M., (1992) Nosé-Hoover chains: The canonical ensemble via continuous dynamics, J. Chem. Phys., 97, 2635.
  12. Murata, A. and Mochizuki, S. (2006) Molecular dynamics simulation of micro-droplet motion on solid surface induced by temperature gradient, J. Jpn. Soc. Mech. Eng., 72, 987.
  13. Oostenbrink, C., Villa, A., Mark, A. and Van Gunsteren, W. (2004) A biomolecular force field based on the free enthalpy of hydration and solvation: The GROMOS force-field parameter sets 53A5 and 53A6, J. Comput. Chem., 25, 1656.
  14. Sumith, Y. D. and Maroo, S. C. (2016) Origin of Surface-Driven Passive Liquid Flows, Langmuir, 32, 8593.



DOI: https://doi.org/10.22146/ajche.49563

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