• Korean Chemical Engineering Research
• /
• v.47 no.6
• /
• pp.747-754
• /
• 2009

In this study, adsorption isotherms of o-DCB(ortho-dichlorobenzene) on an activated carbon heated at $1000^{\circ}C$ for 24 hours were obtained by experiment and were predicted by using molecular simulation. The initial molecular structure of the activated carbon was designed on the basis of its molecular formula and functional groups ratio measured experimentally. Then, the molecular structure was optimized using the COMPASS(condensed-phase optimized molecular potentials for atomistic simulation studies) force field. The particle porosity, specific surface area, and particle density obtained from the optimized molecular structure of activated carbon were compared with those experimental data. The errors between experimental data and simulation results of the particle porosity, specific surface area, and particle density were shown as 7.6, 3.8, and 2.8%, respectively. Adsorption isotherms constants of o-DCB are calculated by the GCMC(grand canonical Monte Carlo) method in the optimized molecular structure of activated carbon. The simulation result of the adsorption isotherms showed an error of under 3%, compared to that of experimental data. Adsorption isotherms, adsorption heat and pore diffusivity of 2,3,7,8-TCDD(tetrachlorodibenzo-p-dioxin) was finally obtained in the same molecular structure of the activated carbon as used for o-DCB. Thus, adsorption characteristics of persistent organic pollutants on activated carbon, which are not easy to experimentally evaluate, are predicted by the molecular simulation.

• International Journal of Highway Engineering
• /
• v.19 no.6
• /
• pp.23-30
• /
• 2017

PURPOSES : In this paper, the applicability of DEM to a coarse graining method was evaluated by simulating a series of minicone tests for cement paste. METHODS : First, the fundamental physical quantities that are used in a static liquid bridge model were presented with three basic quantities based on the similarity principle and coarse graining method. Then, the scale factors and surface tensions for six different sizes of particles were determined using the relationship between the physical quantities and the basic quantities. Finally, the determined surface tensions and radii were utilized to simulate the fluidal behavior of cement paste under a minicone test condition, and the final shape of the cement paste with reference DEM particle radii was compared with the final shape of the others. RESULTS : The simulations with adjusted surface tensions for five different radii of particles and surface tension showed acceptable agreement with the simulation with regard to the reference size of the particle, although disagreement increases as the sizes of the particle radii increase. It seems reasonable to increase the particle radii by at least 0.196 cm considering the computational time reduction of 162 min. CONCLUSIONS : The coarse graining method based on the similarity principle is applicable for simulating the behavior of fluidal materials when the behavior of the materials can be described by a static liquid bridge model. However, the maximum particle radius should be suggested by considering not only the scale factor but also the relationship of the particle size and number with the radius of the curve of the boundary geometry.

• Nuclear Engineering and Technology
• /
• v.55 no.12
• /
• pp.4395-4407
• /
• 2023

Bubble columns are widely encountered in several industries, especially in the field of nuclear safety. The Eulerian-Eulerian and the Eulerian-Lagrangian methods are commonly used to investigate bubble columns. Eulerian approaches require additional tasks such as strict volume conservation at the interface and a predefined well-structured grid. In contrast, the Lagrangian approach can be easily implemented. Hence, we introduce a fully Lagrangian approach for the simulation of bubble columns using the discrete bubble model (DBM) and moving particle semi-implicit (MPS) methods. Additionally, we propose a rigorous method to estimate the volume fraction accurately, and verified it through experimental data and analytical results. The MPS method was compared with the experimental data of Dambreak. The DBM was verified by analyzing the terminal velocity of a single bubble for each bubble size. It agreed with the analytical results for each of the four drag correlations. Additionally, the improved method for calculating the volume fraction showed agreement with the Ergun equation for the pressure drop in a packed bed. The implemented MPS-DBM was used to simulate the bubble column, and the results were compared with the experimental results. We demonstrated that the MPS-DBM was in quantitative agreement with the experimental data.

• Interaction and multiscale mechanics
• /
• v.1 no.2
• /
• pp.231-250
• /
• 2008

The statistical two-order and two-scale method is developed for predicting the mechanics parameters, such as stiffness and strength of core-shell particle-filled polymer composites. The representation and simulation on meso-configuration of random particle-filled polymers are stated. And the major statistical two-order and two-scale analysis formulation is briefly given. The two-order and two-scale expressions for the strains and stresses of conventionally strength experimental components, including the tensional or compressive column, the twist bar and the bending beam, are developed by means of their classical solutions with orthogonal-anisotropic coefficients. Then a new effective mesh generation algorithm is presented. The mechanics parameters of core-shell particle-filled polymer composites, including the expected stiffness parameters, minimum stiffness parameters, and the expected elasticity limit strength and the minimum elasticity limit strength, are defined by means of the stiffness coefficients and elasticity strength criterions for core, shell and matrix. Finally, the numerical results for predicting both stiffness and elasticity limit strength parameters are compared with the experimental data.

• Korea-Australia Rheology Journal
• /
• v.18 no.4
• /
• pp.171-181
• /
• 2006

We present a short review for authors' previous work on direct numerical simulations for inertialess hard particle suspensions formulated either with a Newtonian fluid or with viscoelastic polymeric fluids to understand the microstructural evolution and the bulk material behavior. We employ two well-defined bi-periodic domain concepts such that a single cell problem with a small number of particles may represent a large number of repeated structures: one is the sliding bi-periodic frame for simple shear flow and the other is the extensional bi-periodic frame for planar elongational flow. For implicit treatment of hydrodynamic interaction between particle and fluid, we use the finite-element/fictitious-domain method similar to the distributed Lagrangian multiplier (DLM) method together with the rigid ring description. The bi-periodic boundary conditions can be effectively incorportated as constraint equations and implemented by Lagrangian multipliers. The bulk stress can be evaluated by simple boundary integrals of stresslets on the particle boundary in such formulations. Some 2-D example results are presented to show effects of the solid fraction and the particle configuration on the shear and elongational viscosity along with the micro-structural evolution for both particles and fluid. Effects of the fluid elasticity has been also presented.

• Transactions of the Korean Society of Mechanical Engineers B
• /
• v.23 no.10
• /
• pp.1240-1247
• /
• 1999

Particle motion through a disk type critical orifice placed in a 3.0cm diameter chamber has been studied numerically. In the simulation, the velocity field is solved using Pantankar's SIMPLER algorithm for the compressible flow and convergence of the computation is confirmed if the mass source at each control volume is smaller than $10^{-7}$. The particle motion in the flow field is solved in Lagrangian method. The particle trajectories showed that the particles injected away from the center line are expanded rapidly. At lower pressures, this expansion phenomena are more dominant. At lower pressures, the clear difference in particle and air speed is showed all the way down to the exit plan. It was found that particles with Stokes number of ca.2.5 tend to focus close to the center line very well except the particles travelling near the wall. However, particles with Stokes number greater than ca.2.5 show a tendency to cross the center line.

• Proceedings of the Korean Nuclear Society Conference
• /
• 2004.10a
• /
• pp.259-260
• /
• 2004

• Applied Chemistry for Engineering
• /
• v.9 no.3
• /
• pp.364-371
• /
• 1998

A theoretical model of particle agglomeration was developed to investigate the adhesive force between contiguous coal particles in CWM agglomerate. While heating bituminous coal to about $400^{\circ}C$ or above, the transient occurrence of plastic behavior of coal particles can be observed. The adhesive force in the process of agglomeration of coal particles was found to be proportional to the duration of plasticity of the particles. In the research, how the heating rate and the particle size distribution of CWM fuel influenced the formation of the agglomerate in CWM fuel at the heat-up stage was investigated by the model of particle agglomeration. Simulation program used to this experiment was RKG method and was programmed by Fortran. It was represented that by the model of particle agglomeration, the adhesive force in the process of the particle agglomeration in CWM fuel was inversely proportional to the heating rate but proportional to particle size.

• Transactions of the Korean Society of Mechanical Engineers B
• /
• v.23 no.8
• /
• pp.997-1009
• /
• 1999

Silica particle formation and growth process including chemical reaction, coagulation and sintering was studied in a counterflow diffusion flame burner. The counterflow geometry provides a one dimensional flow field, along the stagnation point streamline, which greatly simplifies interpretation of the particle growth characteristics. $SiCl_4$ has been used as the source of silicon in hydrogen/oxygen/argon flames. The temperature profiles obtained by calculation showed a good agreement with experiment data. Using one and two dimensional sectional method, aerosol dynamics equation in a flame was solved, and these two results were compared. The two dimensional section method can consider sintering effect and growth of primary particle during synthesis, thus it showed evolution of morphology of non-spherical particles (aggregates) using surface fractal dimension. The effects of flame temperature and chemical loading on particle dynamics were studied. Geometric mean diameter based on surface area and total number concentration followed the trend of experiment results, especially, the change of diameters showed the sintering effect in high temperature environment.

• Journal of Distribution Science
• /
• v.13 no.6
• /
• pp.11-15
• /
• 2015

Purpose - Robot path planning, a constrained optimization problem, has been an active research area with many methods developed to tackle it. This study proposes the use of a Rapidly-exploring Random Tree and Particle Swarm Optimizer algorithm for path planning. Research design, data, and methodology - The grid method is built to describe the working space of the mobile robot, then the Rapidly-exploring Random Tree algorithm is applied to obtain the global navigation path and the Particle Swarm Optimizer algorithm is adopted to obtain the best path. Results - Computer experiment results demonstrate that this novel algorithm can rapidly plan an optimal path in a cluttered environment. Successful obstacle avoidance is achieved, the model is robust, and performs reliably. The effectiveness and efficiency of the proposed algorithm is demonstrated through simulation studies. Conclusions - The findings could provide insights to the validity and practicability of the method. This method makes it is easy to build a model and meet real-time demand for mobile robot navigation with a simple algorithm, which results in a certain practical value for distribution environments.