Journal of computational fluids engineering (한국전산유체공학회지)

Korean Society of Computational Fluids Engineering (한국전산유체공학회)
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MOLECULAR-DYNAMIC SIMULATION ON THE STATICAL AND DYNAMICAL PROPERTIES OF FLUIDS IN A NANO-CHANNEL

  • Hoang, Hai (Department of Mechanical Engineering, Dong-A University) ;
  • Kang, Sang-Mo (Department of Mechanical Engineering, Dong-A University) ;
  • Suh, Yong-Kweon (Department of Mechanical Engineering, Dong-A University)
  • Published : 2009.03.31
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Abstract

The equilibrium molecular-dynamic simulations have been performed to estimate the properties of the three kinds of fluids confined between two plates that are separated by 1.086 nm; included in the statical properties are the density distribution and the static structure, and the autocorrelation velocity function in the dynamic property. Three kinds of fluids considered in this study are the Lennard-Jones fluid, water and aqueous sodium-chloride solution. The water molecules are modeled by using the SPC/E model and the ions by the charged Lennard-Jones particle model. To treat the water molecules, we combined the quaternion coordinates with Euler angles. We also proposed a plausible algorithm to assign the initial position and direction of molecules. The influence of polarization of water molecules as well as the presence of ions in the solution on the properties will be addressed in this study. In addition, we performed the non-equilibrium molecular-dynamic simulation to compute the flow velocity for the case with the gravitational force acting on molecules.

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References

  1. 2000, Travis, K.P. and Gubbins, K.E., "Poiseuille flow of Lennard-Jones fluids in narrow slit pores," J. Chem. Phys., Vol.112, p.1984 https://doi.org/10.1063/1.480758
  2. 2004, Xu, J.L. and Zhou, Z.Q., "Molecular dynamics simulation of liquid argon flow at platinum surfaces," Heat and Mass Transfer, Vol.40, pp.859-869 https://doi.org/10.1007/s00231-003-0483-3
  3. 2005, Kumar, P., Buldyrev, S.V., Starr, F.W., Giovambattista, N. and Stanley, H.E., "Thermo-dynamies, structure, and dynamics of water confined between hydrophobic plates," Phys. Rev. E., Vol.72, 051503 https://doi.org/10.1103/PhysRevE.72.051503
  4. 2007, Kumar, P., Starr, F.W., Buldyrev, S.V. and Stanley, RE., "Effect of water-wall interaction potential on the properties of nanoconfined water," Phys. Rev. E., Vol.75, 011202 https://doi.org/10.1103/PhysRevE.75.011202
  5. 2003, Zangi, R. and Mark, A.E., "Bilayer ice and alternate liquid phases of confined water," J. Chem. Phys., Vol.119, p.1694 https://doi.org/10.1063/1.1580101
  6. 2002, Qiao, R. and Alura, N.R., "Ion concentrations and velocity profiles in nanochannel electroosmotic flows," J. Chem. Phys., Vol.118, p.4692 https://doi.org/10.1063/1.1543140
  7. 2002, Freund, J.B., "Electro-osmosis in a nanometer-scale channel studied by atomistic simulation," J. Chem. Phys., Vol.116, p.2194 https://doi.org/10.1063/1.1431543
  8. 2006, Kim, D. and Darve, E., "Molecular dynamics simulation of electro-osmotic in rough wall nano-channel," Phys. Rev. E., Vol.73, p.05l203 https://doi.org/10.1103/PhysRevE.73.051203
  9. 2008, Wang, M. and Chen. S., "On Applicability of Poisson-Boltzmann Equation for Micro- and Nanoscale Electro-osmotic Flows," Common. Comput. Phys., Vol.3, pp.1087-1099
  10. 2007, Kim, C.S., "Nonequilibrium Molecular Dynamics Approach for Nanoelectromechanical Systems: Nanofluidics and Its Applications," ASME, Vol.129, p.1140
  11. 2005, Atamas, A.A., Atamas, NA and Bulavin, L.A., "Structure correlations of water molecules in a concentrated aqueous solution of ethanol," J. Mol. Liq., Vol.120, pp.15-17 https://doi.org/10.1016/j.molliq.2004.07.073
  12. 2006, Brodka, A., "Optical parameter values of the Ewald method with electrostatic layer correction for Coulomb interactions in slab geometry," J Mol. Struc., Vol.792-793, pp.56-61 https://doi.org/10.1016/j.molstruc.2006.01.053
  13. 1998, Deserno, M. and Holm, c., "How to mesh up Ewald sums (I): A theoretical and numerical comparison of various particle mesh routines," J. Chem. Phys., Vol.109, p.7678 https://doi.org/10.1063/1.477414
  14. 1998, Deserno, M. and Holm, c., "How to mesh up Ewald sums. II. An accurate error estimate for the particle-particle-particle- mesh algorithm," J. Chem. Phys., Vol.109, p.7694 https://doi.org/10.1063/1.477415
  15. 1999, Yeh, I.-C. and Berkowitz, M.L., "Ewald summation for systems with slab geometry," J. Chem. Phys., Vol.111, p.3155 https://doi.org/10.1063/1.479595
  16. 2008, Hiyama, M., Kinjo, T. and Hyodo, SA, "Angular Momentum Form of Veriet Algorithm for Rigid Molecules," J. Phys. Soc. Japan, Vol.77, 064001 https://doi.org/10.1143/JPSJ.77.064001
  17. 1992, Press, W.H., Teukolsky, SA, Vetterling, W.T. and Flannery, B.P., Numerical recipes in the Fortrans 77, Cambridge University Press, Cambridge
  18. 1987, Allen, M.P. and Tildesley, DJ., Computer Simulation of Liquids, Clarendon Press, Oxford
  19. 1997, Haile, lM., Molecular Dynamcis Simulation, Wiley-Interscience Press, USA
  20. 1995, Rapaport, D.C., The art of Molecular Dynamics Simulations, Cambridge University Press, Cambridge
  21. http://en.wikipedia.org/wiki/silic