• 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 ${\sigma}_B$.

• Journal of the Computational Structural Engineering Institute of Korea
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• v.21 no.1
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• pp.51-58
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• 2008

A constitutive model based on a combination of a micromechanics-based weakened interface elastic model (Lee and Pyo, 2007) and a crack nucleation model (Karihaloo and Fu, 1989) is proposed to predict the effective elastic behavior of particle-reinforced composites. The model specifically considers imperfect interfaces in particles and microcracks in the matrix. To exercise the proposed constitutive model and to investigate the influence of model parameters on the behavior of the composites, numerical simulations on uniaxial tension tests were conducted. Furthermore, the present prediction is compared with available experimental data in the literature to verify the accuracy of the proposed constitutive model.

• Proceeding of EDISON Challenge
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• 2016.03a
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• pp.37-54
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• 2016

The methods for estimating the change of free energy in dissipative particle dynamics (DPD) are discussed on the basis of fluctuation theorems. Fluctuation theorems are tactics to evaluate free energy changes from non-equilibrium work distributions and have several forms, as proposed by Jarzynski, Crooks, and Bennett. The validity of these methods however, has been shown merely with the molecular dynamics or Langevin dynamics. In this study, the appropriate forms of fluctuation theorems for dissipative particle dynamics, which has similar structure to that of Langevin dynamics, are suggested using Liouville's theorem, and they are proved equivalent to original fluctuation theorems. Work distribution functions, which are probability distribution functions of works exerted on the system within the systematic change, are the basics of fluctuation theorems and their shapes are turned out to be dependent on the phase space trajectory of the change of the system. The reliability of Jarzynski and Crooks methods is highly dependent on the number of simulations to measure works and the shapes of the work distribution functions. Bennett method, however, can evaluate free energy changes even when Jarzynski and Crooks methods fail to do so.

• Journal of Radiation Protection and Research
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• v.46 no.3
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• pp.112-119
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• 2021

Background: This work aims to develop a new imaging system based on a pulse shape discrimination-capable Cs₂LiYCl₆:Ce (CLYC) scintillation detector combined with the rotational modulation collimator (RMC) technique for dual-particle imaging. Materials and Methods: In this study, a CLYC-based RMC system was designed based on Monte Carlo simulations, and a prototype was fabricated. Therein, a rotation control system was developed to rotate the RMC unit precisely, and a graphical user interface-based software was also developed to operate the data acquisition with RMC rotation. The RMC system was developed to allow combining various types of collimator masks and detectors interchangeably, making the imaging system more versatile for various applications and conditions. Results and Discussion: Operational performance of the fabricated system was studied by checking the accuracy and precision of the collimator rotation and obtaining modulation patterns from a gamma-ray source repeatedly. Conclusion: The prototype RMC system showed reliability in its mechanical properties and reproducibility in the acquisition of modulation patterns, and it will be further investigated for its dual-particle imaging capability with various complex radioactive source conditions.

• Journal of Korea Society of Waste Management
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• v.34 no.7
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• pp.685-696
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• 2017

This study focuses on computational particle fluid dynamics (CPFD) modeling for the fast pyrolysis of biomass in a conical spouted bed reactor. The CPFD simulation was conducted to understand the hydrodynamics, heat transfer, and biomass fast pyrolysis reaction of the conical spouted bed reactor and the multiphase-particle in cell (MP-PIC) model was used to investigate the fast pyrolysis of biomass in a conical spouted bed reactor. A two-stage semi-global kinetics model was applied to model the fast pyrolysis reaction of biomass and the commercial code (Barracuda) was used in simulations. The temperature of solid particles in a conical spouted bed reactor showed a uniform temperature distribution along the reactor height. The yield of fast pyrolysis products from the simulation was compared with the experimental data; the yield of fast pyrolysis products was 74.1wt.% tar, 17.4wt.% gas, and 8.5wt.% char. The comparison of experimental measurements and model predictions shows the model's accuracy. The CPFD simulation results had great potential to aid the future design and optimization of the fast pyrolysis process for biomass.

• Journal of the Korean Society of Visualization
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• v.20 no.3
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• pp.74-85
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• 2022

We propose a Cubic-Interpolated Pseudo-Particle Lattice Boltzmann method (CIP-LBM) for the convection-diffusion equation (CDE) based on the Bhatnagar-Gross-Krook (BGK) scheme equation. The CIP-LBM relies on an accurate numerical lattice equilibrium particle distribution function on the advection term and the use of a splitting technique to solve the Lattice Boltzmann equation. Different schemes of lattice spaces such as D1Q3, D2Q5, and D2Q9 have been used for simulating a variety of problems described by the CDE. All simulations were carried out using the BGK model, although another LB scheme based on a collision term like two-relation time or multi-relaxation time can be easily applied. To show quantitative agreement, the results of the proposed model are compared with an analytical solution.

• Korean Chemical Engineering Research
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• v.56 no.2
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• pp.191-203
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• 2018

This study was investigated the effect of the morphology change of copper (Cu) powders under the different rotational speed and milling time by using three kinds of grinding media with different size and materials, and performed DEM simulations of ball behavior. In order to clarify the mechanism of grinding by three - dimensional simulations of the ball behavior in a traditional ball mill, the force, kinetic energy, and medium velocity of the grinding media were calculated. In the simulation, the amount of change of the input energy was also calculated by adjusting the rotational speed, ball material, kinetic velocity, and friction coefficient in the same as the actual experimental conditions. The scanning electron microscope results show that the particle morphology changes from irregular to spherical when the ball size is small.

• Proceedings of the Korea Water Resources Association Conference
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• 2012.05a
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• pp.39-39
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• 2012

Data assimilation techniques have received growing attention due to their capability to improve prediction in various areas. Despite of their potentials, applicable software frameworks to probabilistic approaches and data assimilation are still limited because the most of hydrologic modelling software are based on a deterministic approach. In this study, we developed a hydrological modelling framework for sequential data assimilation, namely MPI-OHyMoS. MPI-OHyMoS allows user to develop his/her own element models and to easily build a total simulation system model for hydrological simulations. Unlike process-based modelling framework, this software framework benefits from its object-oriented feature to flexibly represent hydrological processes without any change of the main library. In this software framework, sequential data assimilation based on the particle filters is available for any hydrologic models considering various sources of uncertainty originated from input forcing, parameters and observations. The particle filters are a Bayesian learning process in which the propagation of all uncertainties is carried out by a suitable selection of randomly generated particles without any assumptions about the nature of the distributions. In MPI-OHyMoS, ensemble simulations are parallelized, which can take advantage of high performance computing (HPC) system. We applied this software framework for several catchments in Japan using a distributed hydrologic model. Uncertainty of model parameters and radar rainfall estimates is assessed simultaneously in sequential data assimilation.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.34 no.4
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• pp.383-390
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• 2010

This paper describes multiparticle finite element model (MPFEM)-based powder compaction simulations performed to demonstrate the densification of compacted aluminum powders. A 2D MPFEM was used to explore the densification of a collection of aluminum particles with different average particle sizes under various ram speeds. Individual particles are discretized using a finite element mesh for a detailed description of contact mechanics. Porous aluminum powders with average particle sizes of $20\;{\mu}m$ and $3\;{\mu}m$ were compressed uniaxially at ram speeds of 5, 15, 30, and 60 mm/min by using an MTS servo-hydraulic tester. The slow ram speed was of great advantage to powder densification in low compaction force due to sufficient particle rearrangement. Owing to a decrease in the average particle size of aluminum, the compaction force increased.

• The Bulletin of The Korean Astronomical Society
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• v.43 no.2
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• pp.42.2-43
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• 2018

When galaxy clusters interact, the intergalactic gas collides, forming shocks that are characterized by a low sonic Mach number (~3) but a comparatively high Alfvenic Mach number (~30). Such shocks behave differently from the more common astrophysical shocks, which tend to have higher sonic Mach numbers. We wish to determine whether these shocks, despite their low sonic Mach number, are capable of accelerating particles and thereby contributing to the cosmic ray spectrum. Using the PIC-MHD method, which separates the gas into a thermal and a non-thermal component to increase computational efficiency, and relying on existing PIC simulations to determine the rate at which non-thermal particles are injected in the shock, we investigate the evolution of galaxy cluster shocks and their ability to accelerate particles. Depending on the chosen injection fraction of non-thermal particles into the shock, we find that even low-Mach shocks are capable of accelerating particles. However, the interaction between supra-thermal particles and the local magnetic field triggers instabilities and turbulence in the magnetic field. This causes the shock to weaken, which in turn reduces the effectiveness of the supra-thermal particle injection. We investigate how this influences the shock evolution by reducing the particle injection rate and energy and find that a reduction of the particle injection fraction at this stage causes an immediate reduction of both upstream and downstream instabilities. This inhibits particle acceleration. Over time, as the instabilities fade, the shock surface straightens, allowing the shock to recover. Eventually, we would expect this to increase the efficiency of the particle injection and acceleration to previous levels, starting the same series of events in an ongoing cycle of increasing and decreasing particle acceleration.