Abstract
We numerically investigate the effect of the solution-wall (i.e., water-wall and ion-wall) interaction potential on the properties of confined aqueous solution by using molecular dynamics (MD) simulations. The effect is determined by comparing results obtained from the MD simulation using the Lennard-Jones (L-J) potential for the water-wall and ion-wall interactions and those using a purely repulsive potential, i.e., the Weeks-Chandler-Andersen-like potential. In the MD simulations, 680 water molecules and 20 chloride ions are included between uniformly charged plates that are separated by 2.6 nm. The results show that the properties of solution are influenced only in the region close to the wall: The water molecules are more densely packed for the case of the L-J potential. Comparison of the results of the MD simulations in the case of the L-J potential with those provided by solving the Poisson-Boltzmann equation, we found that classical continuum theory fails to predict the ion density and electrostatic potential distributions in the region near to the wall, but far way from the wall, the prediction from the continuum theory is in line with the MD simulation.
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This paper was recommended for publication in revised form by Associate Editor Do Hyung Lee
Hai Hoang received his B.S. degree in 2007 from the Aeronautical Engineering Department, Ho Chi Minh City University of Technology, Vietnam. He then received his M.S. degree in 2009 from the Department of Mechanical Engineering, Dong-A University, Busan, Korea. Now, he is working as a Ph. D student in multi-scale fluid flows at Laboratoire des Fluides Complexes in France.
Sangmo Kang received B.S. and M.S. degrees from Seoul National University in 1985 and 1987, respectively, and then worked for five years in Daewoo Heavy Industries as a field engineer. He also achieved a Ph.D. in Mechanical Engineering from the University of Michigan in 1996. Dr. Kang is currently a Professor at the Department of Mechanical Engineering, Dong-A University in Busan, Korea. His research interests are in the area of micro- and nanofluidics and turbulent flow combined with the computational fluid dynamics.
Yong Kweon Suh received his B.S. degree in 1974 from the Department of Mechanical Engineering, Seoul National University, Korea, and his M.S. and Ph. D degrees from State University of New York at Buffalo, USA, in 1985 and 1986, respectively. Since 1986, he has been working at the Department of Mechanical Engineering, Dong-A University, Busan, Korea.
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Hoang, H., Kang, S. & Suh, Y.K. Molecular dynamics study on the effect of solution-wall interaction potential on the properties of solution in uniformly charged hydrophobic channel. J Mech Sci Technol 24, 1401–1410 (2010). https://doi.org/10.1007/s12206-010-0412-6
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DOI: https://doi.org/10.1007/s12206-010-0412-6