• 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.

• Bulletin of the Korean Chemical Society
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• v.28 no.12
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• pp.2426-2430
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• 2007

Dissipative particle dynamics simulations of bead-spring dumbbell models under microchannel flow were performed and the effects of the deformation on their migration behavior were discussed. Dumbbells were found to migrate toward the walls or the channel center depending on the stiffness. Stiff dumbbells migrated toward the walls. In any cases, the dumbbells were found to have a stronger tendency to move toward the channel center in more deformable conditions.

• Proceedings of the KSME Conference
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• 2008.11a
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• pp.1922-1927
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• 2008

In the present study, deposition of discrete and small particles, which diameter is less than $1{\mu}m$, on a filter element was simulated by stochastic method. Trajectory of each particle was numerically solved by Langevin equation and Brownian random motion was treated by Brownian dynamics. Lattice Boltzmann method (LBM) was used to solve flow field around the filter collector and deposit layer. Interaction between flow field and deposit layer was obtained from a converged solution from an inner-loop calculation. Simulation method is properly validated and collection efficiency due to different filtration parameters are examined and discussed. Morphology of deposit layer and its evolution was visualized in terms of the particle size. The particle loaded effect on collection efficiency was also discussed.

• 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.

• 연구논문집
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• s.28
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• pp.39-47
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• 1998

Industrial electrostatic precipitation is a very complex process, which involves multiple-way interaction between the electric field, the fluid flow, and the particulate motion. This paper describes a strongly coupled calculation procedure for the rigorous computation of particle dynamics during electrostatic precipitation. The turbulent gas flow and the particle motion under electrostatic forces are calculated by using the commercial computational fluid dynamics (CFD) package FLUENT linked to a finite-volume solver for the electric field and ion charge. Particle charge is determined from both local electrical conditions and the cell residence time which the particle has experienced through its path. Particle charge density and the particle velocity are averaged in a control volume to use Lagrangian information of the particle motion in calculating the gas and electric fields. The turbulent particulate transport and the effects of particulate space charge on the electrical current flow are investigated. The calculated results for poly-dispersed particles are compared with those for mono-dispersed particles, and significant differences are demonstrated.

• Journal of the Korean Society of Visualization
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• v.2 no.2
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• pp.8-15
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• 2004

With all the recent progresses in computer hardware and software technology, the animation of fluids in real-time is still among the most challenging issues of computer graphics. The fluid animation is carried out in two steps - the physical simulation of fluids immediately followed by the visual rendering. The physical simulation is usually accomplished by numerical methods utilizing the particle dynamics equations as well as the fluid mechanics based on the Navier-Stokes equations. Particle dynamics method is usually fast in calculation, but the resulting fluid motion is conditionally unrealistic. The methods using Navier-Stokes equation, on the contrary, yield lifelike fluid motion when properly conditioned, yet the complexity of calculation restrains this method from being used in real-time applications. This article presents a rapid fluid animation method by using the continuum-based fluid mechanics and the enhanced particle dynamics equations. For real-time rendering, pre-integrated volume rendering technique was employed. The proposed method can create realistic fluid effects that can interact with the viewer in action, to be used in computer games, performances, installation arts, virtual reality and many similar multimedia applications.

• Proceedings of the Membrane Society of Korea Conference
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• 2004.05a
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• pp.15-18
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• 2004

Computational fluid dynamics (CFD) was applied to modeling particle dynamics in microfiltration (MF). The rejection properties of poly methylmethacrylate (PMMA) and polystyrene (PS) were calculated. Calculated rejection (R) of PMMA was independent with the porosity of the membrane, and the R was constant in the range of volume flux between $1\times 1-^{-4}-1\times 10^{-2}$ m/s. These observations were in quantity agreement with our experimental observations. The dependence of PMMA and PS rejection on the ratio of particle diameter and pore diameter were good agreement with the experimental values, which suggesting that the validity of CFD simulation to evaluate rejection of particle in MF membranes. Change of rejection of PMMA as a function of time was molded based on the CFD result which explained well the experimental observation.

• Journal of ILASS-Korea
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• v.16 no.1
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• pp.37-43
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• 2011

The present study conducted computational simulation for multiphase flow in the flame spray coating process with commercially available Ni-Cr powders. The flows in a flame spray gun is characterized by very complex phenomena including combustion, turbulent flows, and convective and radiative heat transfer. In this study, we used a commercial computational fluid dynamics (CFD) code of Fluent (ver. 6.3.26) to predict gas dynamics involving combustion, gas and particle temperature distributions, and multi-dimensional particle trajectories with the use of the discrete phase model (DPM). We also examined the effect of particle size on the flame spray process. It was found that particle velocity and gas temperature decreased rapidly in the radial direction, and they were substantially affected by the particle size.

• Nuclear Engineering and Technology
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• v.55 no.9
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• pp.3367-3382
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• 2023

Smoothed Particle Hydrodynamics (SPH) is a Lagrangian computational fluid dynamics method that has been widely used in the analysis of physical phenomena characterized by large deformation or multi-phase flow analysis, including free surface. Despite the recent implementation of eddy-viscosity models in SPH methodology, sophisticated turbulent analysis using Lagrangian methodology has been limited due to the lack of computational performance and numerical consistency. In this study, we implement the standard and dynamic Smagorinsky model and dynamic Vreman model as sub-particle scale models based on a weakly compressible SPH solver. The large eddy simulation method is numerically identical to the spatial discretization method of smoothed particle dynamics, enabling the intuitive implementation of the turbulence model. Furthermore, there is no additional filtering process required for physical variables since the sub-grid scale filtering is inherently processed in the kernel interpolation. We simulate lid-driven flow under transition and turbulent conditions as a benchmark. The simulation results show that the dynamic Vreman model produces consistent results with experimental and numerical research regarding Reynolds averaged physical quantities and flow structure. Spectral analysis also confirms that it is possible to analyze turbulent eddies with a smaller length scale using the dynamic Vreman model with the same particle size.

• Journal of the Korean Society of Manufacturing Process Engineers
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• v.17 no.5
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• pp.117-122
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• 2018

3D printing technology and its applications have grown rapidly in academia and industry. We consider a 3D printing system designed for the selective laser sintering (SLS) method, which is one of the powder bed fusion (PBF) techniques to build up the final product by layering sintered powder slices. Thermal distortion of printing products is a critical challenge in 3D printing. This study investigates temperature-dependent conformational behaviors of 3D printed samples of sintered poly-ether-ether-ketone (PEEK) powders using molecular dynamics simulations. The wear and chemical resistance properties of PEEK are understood, as it is a well-known biocompatible material used for implants. However, studies on physical phenomena at nanoscale in PEEK are rarely published in public. We simulate dissipative particle dynamics to elucidate how a cavity regime forms in PEEK at different system temperatures. We demonstrate how PEEK structures deform subject to the system temperature distribution.