• Polymer(Korea)
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• v.35 no.4
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• pp.325-331
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• 2011

Molecular simulations via the molecular dynamics method have been carried out to an equation of state of penetrable-sphere model fluids over a wide range of packing fraction ${\phi}$ and finite repulsive energy ${\varepsilon}^*$. The resulting simulation data are compared to theoretical predictions from the two limiting cases of high- and low-penetrability approximations available in the literature. A good agreement between theoretical and simulation results is observed ill the case of ${\varepsilon}^*$ <3.0. However, for the highly repulsive energy systems of ${\varepsilon}^*{\geqq}3.0$, where the potential energy barrier is more than two times higher than the particle kinetic energy, a poor agreement is found due to the clustering formation and the non-continuum size effects in the dense systems of ${\phi}{\geqq}0.7$ and ${\varepsilon}^*$=6.0.

• Korean Journal of Mineralogy and Petrology
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• v.36 no.4
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• pp.221-232
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• 2023

Carbon neutrality requires carbon dioxide reduction technology and alternative green energy sources. Palygorskite is a clay mineral with a ribbon structure and possess a large surface area due to the nanoscale pore size. The clay mineral has been proposed as a potential material to capture carbon dioxide (CO₂) and possibly to store eco-friendly hydrogen gas (H2). We report our preliminary results of grand canonical Monte Carlo (GCMC) simulations that investigated the adsorption isotherms and mechanisms of CO₂ and H₂ into palygorskite nanopores at room temperature. As the chemical potential of gas increased, the adsorbed amount of CO₂ or H₂ within the palygorskite nanopores increased. Compared to CO₂, injection of H₂ into palygorskite required higher energy. The mean squared displacement within palygorskite nanopores was much higher for H₂ than for CO₂, which is consistent with experiments. Our simulations found that CO₂ molecules were arranged in a row in the nanopores, while H₂ molecules showed highly disordered arrangement. This simulation method is promising for finding Earth materials suitable for CO₂ capture and H₂ storage and also expected to contribute to fundamental understanding of fluid-mineral interactions in the geological underground.

• Applied Chemistry for Engineering
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• v.8 no.4
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• pp.624-630
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• 1997

Zeolite A helps an increase of detergency performance according to showing the ion exchange effect for polyvalant ions and it's detergency performance could be calculated quantitatively by using the disperse stabilization theory because it is water-insoluble material and is as colloid particles in aqueous solution. In this study, zeta potential of carbon black, cellulose, and Zeolite A were measured in each inorganic salt solutions and applied to the theory of Heterocoagulation in order to evaluate the detergency performance of Zeolite A about the particulate soil at the view point of interaction potential energy. Zeolite A was shown help an increase of detergency performance according to the increasing of the steric repulsion between Zeolite A and cellulose in $Na2CO_3$ solution and the decrease of re-deposition of carbon black on the fabric by rapid coagulation with carbon black in $Na_2SO_4$ solution.

• Journal of the Computational Structural Engineering Institute of Korea
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• v.32 no.5
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• pp.297-304
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• 2019

In this research, crack propagation in a silicon anode during two-phase lithiation was evaluated using a cohesive zone model. The phase transition from crystalline silicon to lithiated silicon causes compressive yielding due to the high volume expansion rate. Li-ion diffuses from the surface of the silicon to its core, and the complex deformation mechanisms during lithiation cause tensile hoop stress along the surface. The Park-Paulino-Roesler (PPR) potential-based cohesive zone model that guarantees consistent energy dissipation in mixed-mode fracture was adopted to simulate edge crack propagation. It was confirmed that the edge crack propagation characteristics during lithiation from the FEM simulation results coincided with the real experimental results. Crack turning observed from real experiments could also be predicted by evaluating the angles of maximum tensile stress directions.

• Journal of the Society of Naval Architects of Korea
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• v.32 no.4
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• pp.55-63
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• 1995

This paper describes the procedure to analyze the performance of the end-plated propeller(EPP) by a boundary integral method. The screw blade(SB) and end-plate(EP) are represented by a set of quadrilateral panels, where the source and normal dipole of uniform strength are distributed. The perturbation velocity potential, being the only unknown via the potential-based formulation, is determined by satisfying the flow tangency condition on the blade and the end-plate at the same time. The Kutta condition is satisfied through an iterative process by requiring the null pressure jump across the upper and lower sides of the trailing edges of both the SH and the EP. Sample calculations indicate that the EP increases the loading near the tip of the SB while spreading the trailing vortices along the trailing edge of the EP, thus avoiding the strong tip-vortex formation. Predicted performance of the EPP shows good correlations with the experimental results. The method is therefore considered applicable in designing and analyzing the EPP which may be an alternative for energy-saving propulsive devices.

• Journal of the Korean Society for Marine Environment & Energy
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• v.8 no.2
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• pp.67-73
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• 2005

The characteristics of the floating breakwater is briefly reviewed and their performance is numerically investigated. The numerical scheme is a boundary integral method for inviscid potential flows, and various two-dimensional floating breakwater modules are studied focusing on the transmission coefficient. The general characteristics of pontoons is studied as function of mooring line stiffness, mass moment inertia and draft. Trapezoidal-, hat- and table-shape cross-sections are also studied with varying shape-parameters. The efficiency varies with changes in each shape-parameter and for some cases satisfying tranquility can be expected with even longer waves.

• Proceeding of EDISON Challenge
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• 2016.03a
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• pp.32-36
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• 2016

단일금속 나노입자에 비해 나노합금입자는 발광이나 촉매력과 같은 여러 특징들이 더 뛰어나게 나타난다고 잘 알려져 있다. 이에 따라 실험적인 연구뿐 아니라 이론적으로도 나노합금입자의 특성과 구조를 밝히려는 노력이 이루어지고 있다. 그러나 대부분의 연구는 자유공간을 상정하여 진행되고 있어, 갇힌 공간 속의 입자에 대한 연구는 부족한 실정이다. 이러한 배경으로 본 연구에서는 Sutton-Chen (SC) 포텐셜을 주요 이론으로 하여, 복제교환분자동력학(replica exchange molecular dynamics, REMD) 모의실험을 통해 가두는 공간의 크기에 따라 금-팔라듐 나노합금입자(Au17Pd17)의 구조와 특성이 어떻게 달라지는지 EDISON에 등록된 metal_alloy 프로그램(molecular dynamics simulation of metal alloy nano-cluster)을 사용해 살펴보았다. 결과적으로 입자가 상전이 이전의 낮은 온도에서 존재하면, 둘러싼 공간의 크기와 무관하게 안정한 구조의 중심에 항상 팔라듐 원자가 위치한다는 것이 확인되었다. 또, 가두는 공간의 크기마다 상전이가 일어나는 온도 구간의 차이가 나타났으며, 작은 공간에 갇힌 입자일수록 입자의 최대 직경이 작아지면서 상대적으로 높은 에너지를 가지는 구조를 형성하였다. 이는 입자가 존재하는 공간이 좁을수록 에너지의 증가를 통하면서 최대한 공간을 활용할 수 있는 구조를 선택하는 것으로 보인다.

• Journal of the Korean Vacuum Society
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• v.21 no.1
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• pp.12-16
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• 2012

Although silver is used for T-OLED (Top emitting organic Light-Emitting Diode) as reflective anode, it is not an ideal material due to its low work function. Thus, we study the effect of annealing and atmospheric pressure plasma treatment on Ag film that increases its work function by forming the thin silver oxide layer on its surface. In this study, we deposited silver on glass substrate using RF sputtering. Then we treated the Ag samples annealing at $300^{\circ}C$ for 30 minutes in atmosphere or treating the atmospheric plasma treatment for 30, 60, 90, 120s, respectively. We measured the change of the mechanical properties and the potential value of surface with each one at a different treatment type and time. We used nano-indenter system and KPFM (Kelvin Probe Force Microscopy). KPFM method can be measured the change of surface potential. The nanoindenter results showed that the plasma treatment samples for 30s, 120s had very low elastic modulus, hardness and Weibull modulus. However, annealed sample and plasma treated samples for 60s and 90s had better mechanical properties. Therefore, plasma treatment increases the uniformity thin film and the surface potential that is very effective for the performace of T-OLED.

• KSCE Journal of Civil and Environmental Engineering Research
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• v.14 no.4
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• pp.751-759
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• 1994

Concrete contains numerous microcracks initially. The growth and propagation of microcracks cause failure of concrete. These processings are termed as "damage". The concepts of the continuum damage mechanics are presented and the damage evolution law and constitutive equation are derived by using the Helmholz free energy and the dissipation potential by means of the thermodynamic principles. The constitutive equation includes the effects of elasticity, damage and plasticity of concrete. The proposed model successfully predicts the nonlinear behavior of concrete subject to monotonic uniaxial and biaxial loadings.

• Transactions of the Korean Society of Mechanical Engineers A
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• v.27 no.7
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• pp.1076-1086
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• 2003

The effect of a rubber mould on densification behavior of aluminum alloy powder was investigated under cold isostatic compaction. A thickness of rubber mould and friction effect between die wall and rubber mould were also studied. The hyperelastic constitutive equation based on the Ogden strain energy potential was employed to analyze deformation of rubber. The elastoplastic constitutive equation of Shima and Oyane and that of Lee on densification were implemented into a finite element program (ABAQUS) to simulate densification of metal powder for cold isostatic pressing and rubber isostatic pressing. Finite element results were compared with experimental data for densification and deformation of aluminum alloy powder under isostatic compaction.