• Journal of Mechanical Science and Technology
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• v.14 no.8
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• pp.900-911
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• 2000

A simple Lagrangian pdf model is proposed with a new numerical algorithm for application in wall-bounded turbulent flows. To investigate the performance of the Lagrangian model, we minimize model's dependence on empirical constants by selecting the simplest model for turbulent dissipation rate. The effect of viscosity is also included by adding a Brownian random walk calculate the position of a particle. For the no-slip condition at the wall and correct nearwall behavior of velocity, we develop a new boundary treatment for the particles that strike the wall. By applying the model to a fully developed turbulent channel flow at low Reynolds number, we investigate the model's performance through comparison with direct numerical simulation result.

• Communications for Statistical Applications and Methods
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• v.14 no.2
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• pp.267-280
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• 2007

In this paper, we consider the robust estimation for diffusion processes when the sample is observed discretely. As a robust estimator, we consider the minimizing density power divergence estimator (MDPDE) proposed by Basu et al. (1998). It is shown that the MDPDE for diffusion process is weakly consistent. A simulation study demonstrates the robustness of the MDPDE.

• 한국전산유체공학회:학술대회논문집
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• 2008.03a
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• pp.204-207
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• 2008

Stochastic molecular dynamics simulation is a variation of standard molecular dynamics simulation that basically omits water molecules. The omission of water molecules, occupying a majority of space, enables flow simulation at microscale. This study reports our stochastic molecular dynamics simulation of particles diffusing in rectangular microchannels. We interestingly found that diffusion patterns in channels with a very small aspect ratio differ by dimensions. We will also discuss the future direction of our research toward a more realistic simulation of micromixing.

• 한국전산유체공학회:학술대회논문집
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• 2008.10a
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• pp.204-207
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• 2008

Stochastic molecular dynamics simulation is a variation of standard molecular dynamics simulation that basically omits water molecules. The omission of water molecules, occupying a majority of space, enables flow simulation at microscale. This study reports our stochastic molecular dynamics simulation of particles diffusing in rectangular microchannels. We interestingly found that diffusion patterns in channels with a very small aspect ratio differ by dimensions. We will also discuss the future direction of our research toward a more realistic simulation of micromixing.

• Membrane Journal
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• v.12 no.4
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• pp.207-215
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• 2002

The hindered diffusion in confined spaces is an important phenomenon to understand in a micro-scale the filtration mechanism determined by the particle motion in membrane pores. Compared to the case of spherical colloids, both the theoretical investigations and the experiments on the hindered diffusion of polyelectrolytes is actually more difficult, due to lots of relevant parameters resulting from the complicated conformational properties of the polyelectrolyte chain. We have successfully performed the Brownian dynamics simulations upon a single polyeiectrolyte confined in a slit-like pore, where a coarse-grained bead-spring model incorporated with Debye-Huckel interaction is properly adopted. For the given sizes of both the polyelectrolyte and the pore width, the hindered diffusion coefficient decreases as the solution ionic concentration decreases. It is evident that a charge effect of the pore wall enhances the hindered diffusion of polyelectrolyte. Simulation results allow us to make sense of the diffusive transport through the micro-pore, which is restricted by the influences of the steric hindrance of polyelectrolytes as well as the electrostatic repulsion between the polyelectrolytes and pore wall.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.26 no.2
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• pp.227-237
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• 2002

A numerical technique for simulating the aggregation of charged particles was presented with a Brownian dynamic simulation in the free molecular regime. The Langevin equation was used for tracking each particle making up an aggregate. A periodic boundary condition was used for calculation of the aggregation process in each cell with 500 primary particles of 16 nm in diameter. We considered the thermal force and the electrostatic force for the calculation of the particle motion. The electrostatic force on a particle in the simulation cell was considered as a sum of electrostatic forces from other particles in the original cell and its replicate cells. We assumed that the electric charges accumulated on an aggregate were located on its center of mass, and aggregates were only charged with pre-charged primary particles. The morphological shape of aggregates was described in terms of the fractal dimension. In the simulation, the fractal dimension for the uncharged aggregate was D$\_$f/ = 1.761. The fractal dimension changed slightly for the various amounts of bipolar charge. However, in case of unipolar charge, the fractal dimension decreased from 1.641 to 1.537 with the increase of the average number of charges on the particles from 0.2 to 0.3 in initial states. In the bipolar charge state, the average sizes of aggregates were larger than that of the uncharged state in the early and middle stages of aggregation process, but were almost the same as the case of the uncharged state in the final stage. On the other hand, in the unipolar charge state, the average size of aggregates and the dispersion of particle volume decreased with the increasing of the charge quantities.

• Journal of Korean Society for Atmospheric Environment
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• v.17 no.3
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• pp.259-268
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• 2001

In this study, we have developed a simulation method to predict the initial collection efficiency of a unipolar charged fiber in the electret filters. The particle sizes considered were in the submicron range and thus Brownian motion of particles was also taken into consideration along with electrostatic forces acting on the particles. The simulation results were compared with other investigators experimental data on single fiber efficiency as well as with the calculated results using the existing correlations on single fiber efficiency. It has been shown that simulation results are in good agreement both with the experimental data with those predicted by the correlations.

• Bulletin of the Korean Chemical Society
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• v.19 no.10
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• pp.1068-1072
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• 1998

We present results of molecular dynamic (MD) simulations for the segmental motion of liquid n-butane as the base case for a consistent study for conformational transition from one rotational isomeric state to another in long chains of liquid n-alkanes. The behavior of the hazard plots for n-butane obtained from our MD simulations are compared with that for n-butane of Brownian dynamics study. The MD results for the conformational transition of n-butane by a Poisson process form the total first passage times are different from those from the separate t-g and g-t first passage times. This poor agreement is probably due to the failure of the detailed balance between the fractions of trans and gauche. The enhancement of the transitions t-g and g-t at short time regions are also discussed.

• Bulletin of the Korean Chemical Society
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• v.19 no.11
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• pp.1217-1221
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• 1998

We present results of molecular dynamic (MD) simulations for the segmental motion of liquid n-heptadecane in order to investigate conformational transitions from one rotational isomeric state to another. The behavior of the hazard plots for n-heptadecane obtained from our MD simulations are compared with that for polymer of Brownian dynamics (BD) study. The transition rate at the ending dihedrals of the n-heptadecane chain is much higher than that at the central dihedrals. In the study of correlation between transitions of neighboring dihedrals, the large value of c2 implies that some 30% of the transitions of the second neighbors can be regarded as following transitions two bonds away in a correlated fashion. Finally the analysis of multiple transitions and the number of times occurred in the initial 0.005 ns are discussed.

• Particle and aerosol research
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• v.5 no.3
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• pp.123-131
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• 2009

This paper presents simulation results of particle transport in low-pressure, low-temperature plasma environment. The size dependent transport of particles in the plasma is investigated with a two-dimensional simulation tool developed in-house for plasma chamber analysis and design. The plasma model consists of the first two and three moments of the Boltzmann equation for ion and electron fluids respectively, coupled to Poisson's equation for the self-consistent electric field. The particle transport model takes into account all important factors, such as gravitational, electrostatic, ion drag, neutral drag and Brownian forces, affecting the motion of particles in the plasma environment. The particle transport model coupled with both neutral fluid and plasma models is simulated through a Lagrangian approach tracking the individual trajectory of each particle by taking a force balance on the particle. The size dependant trap locations of particles ranging from a few nm to a few ${\mu}m$ are identified in both electropositive and electronegative plasmas. The simulation results show that particles are trapped at locations where the forces acting on them balance. While fine particles tend to be trapped in the bulk, large particles accumulate near bottom sheath boundaries and around material interfaces, such as wafer and electrode edges where a sudden change in electric field occurs. Overall, small particles form a "dome" shape around the center of the plasma reactor and are also trapped in a "ring" near the radial sheath boundaries, while larger particles accumulate only in the "ring". These simulation results are qualitatively in good agreement with experimental observation.