• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.169-182
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• 2014

이 연구에서는 Lennard-Jones (LJ) particle을 이용하여 상분리 현상을 이해하기 위한 컴퓨터 시뮬레이션 연구를 수행하였다. 초기에 균일하게 분포되어 있는 LJ 입자들을 시뮬레이션 하면 상대적으로 dense phase와 dilute phase로 상분리 현상이 일어나게 된다. 상분리 현상의 첫 번째 단계를 핵 생성 (nucleation) 이라고 한다. 본 연구에서는 Brownian Dynamics (BD) Simulation과 Molecular Dynamics (MD) Simulation을 이용하여 상평형 그림을 구하고 초기에 일어나는 LJ 입자들의 nucleation rates를 구하였다.

• Bulletin of the Korean Chemical Society
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• v.31 no.4
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• pp.959-964
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• 2010

In this work, equilibrium molecular dynamics (MD) simulations in a microcanonical ensemble are performed to evaluate the friction coefficient of a Brownian particle (BP) in a Lennard-Jones (LJ) solvent. The friction coefficients are determined from the time dependent friction coefficients and the momentum autocorrelation functions of the BP with its infinite mass at various ratios of LJ size parameters of the BP and solvent, ${\sigma}_B/{\sigma}_s$. The determination of the friction coefficients from the decay rates of the momentum autocorrelation functions and from the slopes of the time dependent friction coefficients is difficult due to the fast decay rates of the correlation functions in the momentum-conserved MD simulation and due to the scaling of the slope as 1/N (N: the number of the solvent particle), respectively. On the other hand, the friction coefficient can be determined correctly from the time dependent friction coefficient by measuring the extrapolation of its long time decay to t=0 and also from the decay rate of the momentum autocorrelation function, which is obtained by time integration of the time dependent friction coefficient. It is found that while the friction coefficient increases quadratically with the ratio of ${\sigma}_B/{\sigma}_s$ for all ${\sigma}_B$, for a given ${\sigma}_s$ the friction coefficient increases linearly with ${\sigma}_B$.

• 한국전산유체공학회:학술대회논문집
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• 2009.04a
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• pp.368-376
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• 2009

Studies on the effect of the wall-ion, wall-water, water-ion and ion-ion interaction on properties of water and ions in nano-channels have been performed through the use of different kinds of ions or different models of potential energy between wall-ion or wall-water. On this paper, we address the effect of water-wall interaction potential on the properties of confined aqueous solution by using the molecular dynamics (MD) simulations. As the interaction potential energies between water and wall we employed the models of the Weeks-Chandler-Andersen (WCA) and Lennard-Jones (LJ). On the MD simulations, 680 water molecules and 20 ions are included between uniformly charged plates that are separated by 2.6 nm. The water molecules are modeled by using the rigid SPC/E model (simple point charge/Extended) and the ions by the charged Lennard-Jones particle model. We compared the results obtained by using WCA potential with those by LJ potential. We also compared the results (e.g. ion density and electro-static potential distributions) in each of the above cases with those provided by solving the Poisson-Boltzmann equation.