• 대한기계학회:학술대회논문집
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• 대한기계학회 2001년도 춘계학술대회논문집D
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• pp.605-611
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• 2001

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 morphological shape of aggregates was described in terms of the fractal dimension. 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.

• 대한기계학회논문집B
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• 제27권2호
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• pp.173-180
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• 2003

Effects of the electric conductivity of particles were studied for the aggregation process of charged particles with a Brownian dynamic simulation in the free molecular regime. A periodic boundary condition was used for the calculation of the aggregation process in each cell with 500 primary particles of 16 nm in diameter. We considered two extreme cases, a perfect conductor and a perfect nonconductor. 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 aggregates were only charged with pre-charged primary particles. The morphological shape of aggregates was described in terms of the fractal dimension. The fractal dimension for the uncharged aggregate was D$_{f}$= 1.761. However, the fractal dimension decreased from 1.694 to 1.360 for the case of the perfect conductor, and from 1.610 to 1.476 for the case of the perfect nonconductor, with the increase of the average number of charges on the primary particle from 0.2 to 0.3. These values were smaller than that of the centered charge case.e.

• 대한기계학회논문집B
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• 제26권2호
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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.

• EDISON SW 활용 경진대회 논문집
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• 제6회(2017년)
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• pp.39-45
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• 2017

We present a Brownian dynamics simulation study on the diffusion of a neutral tracer particle confined in a regularly crosslinked polymer network, especially, when the tracer size is comparable to the mesh size of the network. Polymer networks with different mesh sizes are prepared and compressed to the extent that the total polymer densities become the same. Irrespective of the network mesh size, the tracer diffusion in the networks is slowed down, showing the subdiffusion on intermediate time scales followed by the normal diffusion at long times. However, the confinement effect on the tracer diffusion becomes more significant when network strands are tightly stretched with smaller mesh size. The time scales of dynamic transitions are analyzed in terms of the probability distribution of time-correlated particle displacements.

• Bulletin of the Korean Chemical Society
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• 제19권10호
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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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• 제19권11호
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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.

• 한국대기환경학회지
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• 제27권6호
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• pp.681-691
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• 2011

The size distributions of smoke particles from fire are prerequisite for the studies on fire detection and adverse health effects. Above the flame of the fire, coagulation dominates and the smoke particles grow from 1 to 50 nm up to 100 to 3,000 nm, sizes ranging from the free-molecular regime to the continuum regime. The characteristics of the agglomeration of the smoke particles are well known, independently for each of the free-molecular and continuum regimes. However, there are not many systematic studies in the entire regime by the complexity of the mechanisms. The purpose of this work is to find the characteristics of the development of the size distribution of smoke particles by agglomeration in the entire size range covering the free-molecular regime, via transition regime, to the near-continuum and continuum regime for each variation of parameters such as fractal dimension, primary particle size and dimensionless coagulation time. In this work, the dynamic equation for the discrete-size spectrum of the particles was solved using a nodal method based on the modification of a sectional method. In the calculation, the collision frequency function for the entire regime, which is derived by using the concept of collision volume and general enhancement function, was applied. The self-preserving size distribution for the entire regime is compared with the ones for the free-molecular or continuum regimes for each variation of the parameters.