한국전산유체공학회지 (Journal of computational fluids engineering)

한국전산유체공학회 (Korean Society of Computational Fluids Engineering)
권호 표지

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)
  • 발행 : 2009.03.31
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초록

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.

키워드

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