• 대한기계학회:학술대회논문집
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• 대한기계학회 2003년도 추계학술대회
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• pp.899-904
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• 2003

A new model for dense gas dispersion is formulated within the Lagrangian framework. In several accidental released situations, denser-than-air vapour clouds are formed which exhibit dispersion behavior markedly different from that observed for passive atmospheric pollutants. For relevant prediction of dense gas dispersion, the gravity and entrainment effects need to implemented. The model deals with negative buoyancy which is affected by gravity. Also, the model is subjected to entrainment. The mean downward motion of each particle was accounted for by considering the Langevin equation with buoyancy correction term.

• 한국연소학회지
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• 제14권2호
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• pp.32-41
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• 2009

The transported probability density function model combined with the consistent finite volume (FV) method has been applied to simulate the turbulent bluff-body reacting flows. To realistically account for the non-isotropic turbulence effects on the turbulent bluff-body reacting flows, the present PDF transport approach is based on the joint velocity- turbulent frequency-composition PDF formulation. The evolution of the fluctuating velocity of a particle is modeled by a simplified Langevin equation and the particle turbulence frequency is represented by the modified Jayesh - Pope model. Effects of molecular diffusion are represented by the interaction by exchange with the mean (IEM) mixing model. To validate this hybrid FV/PDF transport model, the numerical results are compared with experimental data for the turbulent bluff-body reacting flows.

• 한국소음진동공학회논문집
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• 제16권1호
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• pp.89-100
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• 2006

This paper presents an analytical approach to describe the variation in the vibration characteristics such as the natural frequency of a piezoelectric transducer under static pre-pressure. The transducer considered in this paper is a bolt-clamped Langevin-type transducer, which consists of a couple of piezoelectric discs, a couple of metal blocks for added mass effect, and a bolt to tighten them. A new analysis model for the transducer has been developed by taking into account the contact area between the piezoelectric ceramic disc and the metal block. The variation of the resonance frequency due to the pre-pressure has been calculated and compared with measured results reported earlier.

• Bulletin of the Korean Chemical Society
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• 제18권9호
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• pp.985-994
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• 1997

The reaction of gas-phase atomic hydrogen with hydrogen atoms chemisorbed on Fe(110) surface is studied by use of classical trajectory procedures. Flow of energy between the reaction zone and bulk solid phase has been treated in the generalized Langevin equation approach. A London-Eyring-Polanyi-Sato energy surface is used for the reaction zone interaction. Most reactive events are found to occur in strong single-impact collisions on a subpicosecond scale via the Eley-Rideal mechanism. The extent of reaction is large and a major fraction of the available energy goes into the vibrational excitation of H2, exhibiting a vibrational population inversion. Dissipation of reaction energy to the heat bath can be adequately described using a seven-atom chain with the chain end bound to the rest of solid. The extent of reaction is not sensitive to the variation of surface temperature in the range of Ts=0-300 K in the fixed gas temperature, but it shows a minimum near 1000 K over the Tg=300-2500 K.

• Bulletin of the Korean Chemical Society
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• 제21권11호
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• pp.1095-1100
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• 2000

we have proposed a three-dimensional GLE approach to gas-surface reactive scattering, model H + H $${\rightarrow}$H_2/Si(100)-(2$ ${\times}$1) system, and the implementation of 3D GLE method on the hydrogen on silicon surface has been presented. The formalism and algori thm of the 3D GLE are worked properly in the reactive scattering system. The calculated normal mode frequencies of surface vibrations were almost identical to previous harmonic slab calculations. The reaction probabilities were calculated for two energies. The calculations show that a very large amount of energy is transferred in surface in low energy scattering. Three different types of reaction mechanisms has been observed, which can not be shown in flat and rigid surface models. Further work on the reaction mechanisms and calculations of the vibrational and rotation distributions of products is in progress. The results will be reported elsewhere soon.

• Bulletin of the Korean Chemical Society
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• 제20권10호
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• pp.1136-1144
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• 1999

The collision-induced reaction of gas-phase atomic hydrogen with hydrogen atoms chemisorbed on a silicon (001)-(2×1) surface is studied by use of the classical trajectory approach. The model is based on reaction zone atoms interacting with a finite number of primary system silicon atoms, which then are coupled to the heat bath, i.e., the bulk solid phase. The potential energy of the Hads‥Hgas interaction is the primary driver of the reaction, and in all reactive collisions, there is an efficient flow of energy from this interaction to the Hads-Si bond. All reactive events occur on a subpicosecond scale, following the Eley-Rideal mechanism. These events occur in a localized region around the adatom site on the surface. The reaction probability shows the maximum near 700K as the gas temperature increases, but it is nearly independent of the surface temperature up to 700 K. Over the surface temperature range of 0-700 K and gas temperature range of 300 to 2500 K, the reaction probability lies at about 0.1. The reaction energy available for the product states is small, and most of this energy is carried away by the desorbing H2 in its translational and vibrational motions. The Langevin equation is used to consider energy exchange between the reaction zone and the bulk solid phase.

• 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.

• 한국자기학회:학술대회 개요집
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• 한국자기학회 2012년도 자성 및 자성재료 국제학술대회
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• pp.104-105
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• 2012

The temperature dependence of the effective magnetic anisotropy constant K(T) of ferrite nanoparticles is obtained based on the measurements of SQUID magnetometry. For this end, a very simple but intuitive and direct method for determining the temperature dependence of anisotropy constant K(T) in nanoparticles is introduced in this study. The anisotropy constant at a given temperature is determined by associating the particle size distribution f(r) with the anisotropy energy barrier distribution $f_A(T)$. In order to estimate the particle size distribution f(r), the first quadrant part of the hysteresis loop is fitted to the classical Langevin function weight-averaged with the log?normal distribution, slightly modified from the original Chantrell's distribution function. In order to get an anisotropy energy barrier distribution $f_A(T)$, the temperature dependence of magnetization decay $M_{TD}$ of the sample is measured. For this measurement, the sample is cooled from room temperature to 5 K in a magnetic field of 100 G. Then the applied field is turned off and the remanent magnetization is measured on stepwise increasing the temperature. And the energy barrier distribution $f_A(T)$ is obtained by differentiating the magnetization decay curve at any temperature. It decreases with increasing temperature and finally vanishes when all the particles in the sample are unblocked. As a next step, a relation between r and $T_B$ is determined from the particle size distribution f(r) and the anisotropy energy barrier distribution $f_A(T)$. Under the simple assumption that the superparamagnetic fraction of cumulative area in particle size distribution at a temperature is equal to the fraction of anisotropy energy barrier overcome at that temperature in the anisotropy energy barrier distribution, we can get a relation between r and $T_B$, from which the temperature dependence of the magnetic anisotropy constant was determined, as is represented in the inset of Fig. 1. Substituting the values of r and $T_B$ into the $N{\acute{e}}el$-Arrhenius equation with the attempt time fixed to $10^{-9}s$ and measuring time being 100 s which is suitable for conventional magnetic measurement, the anisotropy constant K(T) is estimated as a function of temperature (Fig. 1). As an example, the resultant effective magnetic anisotropy constant K(T) of manganese ferrite decreases with increasing temperature from $8.5{\times}10^4J/m^3$ at 5 K to $0.35{\times}10^4J/m^3$ at 125 K. The reported value for K in the literatures is $0.25{\times}10^4J/m^3$. The anisotropy constant at low temperature region is far more than one order of magnitude larger than that at 125 K, indicative of the effects of inter?particle interaction, which is more pronounced for smaller particles.

• 한국전산구조공학회논문집
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• 제27권3호
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• pp.137-145
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• 2014

본 논문에서는 브리징 스케일 분해를 기반으로 멀티스케일 문제에 대한 설계민감도 해석법을 개발하였다. 나노 기술의 급속한 발전으로 인해 나노 수준의 해석의 필요성이 지속적으로 증가하고 있다. 최근 분자동역학과 연속체역학의 연성문제에서 많은 해석 방법들이 개발되었다. 본 논문에서는 연성시스템 해석을 위해 브리징 스케일 기법을 사용한다. 전체 영역의 분자동역학 시스템의 해석은 많은 양의 계산 비용이 들기때문에 분자동역학과 연속체 시뮬레이션의 연성시스템을 선호한다. 분자동역학과 연속체 수준 사이의 정보 교환은 분자동역학과 연속체의 경계에서 일어난다. 브리징 스케일 법에서 일반화된 랑지벵 방정식은 축소된 영역의 분자동역학 시스템 해석을 위하여 요구되고, 시간이력 커널을 사용하여 구한 GLE 힘은 분자동역학 시스템에서 경계에 있는 원자들에 작용한다. 그러므로 분자동역학과 연속체 수준의 시뮬레이션을 분리해서 해석할 수 있으며 계산 과정을 가속시킬 수 있다. 연성문제의 시뮬레이션 이후에는 설계의 최적화를 위해 설계민감도 해석의 필요성이 자연스럽게 나타나며 전체 시스템의 성능은 나노 스케일의 효과를 고려해서 최적화된다. 설계구배 기반 최적화에서 설계민감도가 요구되지만 유한차분법으로 구한 민감도는 문제가 대형화될 때 계산비용의 제한때문에 비실용적이나 해석적 설계민감도는 효율적인 강점을 갖는다. 본 연구에서는 연성된 분자동역학-연속체 멀티스케일 문제에서 해석적 설계민감도를 유도하여 정확성과 향후 최적설계로의 활용 가능성을 확인하였다.