• Korean Journal of Materials Research
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• v.16 no.2
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• pp.92-98
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• 2006

Molecular dynamics simulations were performed to study interface structures between an $Al_2O_3$ crystalline phase and a interface phase of $CaAl_2Si_2O_8$. We calculated atomic structures and excess interface energies in systems with different thicknesses of the interface film. It was found that excess interface energies at first readily decreased with increasing film thickness, but increased for larger thicknesses of more than 2 nm. The excess energies of $Al_2O_3/CaAl_2Si_2O_8$ interfaces exhibit a minimum at a thickness around 1 nm. In this range of film thicknesses, the atoms in the interface film show a short-range ordered structure and slow diffusion rather than the random structure and rapid diffusion expected to an observation of an equilibrium thickness for interface films in ceramics.

• Journal of the Korean Ceramic Society
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• v.34 no.7
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• pp.713-721
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• 1997

Molecular dynamic (MD) simulations with new interatomic potential function including the covalent bond were performed on the phase transition of $\alpha$-quartz-type GeO2 under high pressure. The optimized crystal structure and the pressure dependence of the lattice constant showed higher reproducibility than the previous models and were in very good agreement with the experimental data. A phase transition of $\alpha$-quartz and $\alpha$-quartz-type GeO2 by simulation was found approximately 24 GPa and 6-7 GPa, respectively. This phase transition involved an abrupt volume shrinkage and showed 4-6 coordination mixed structure with the increasing in the coordination number of cation.

• Journal of the Korean earth science society
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• v.32 no.4
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• pp.402-410
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• 2011

We present results of CO observations toward an infrared (IR) source, IRAS 07280-1829, and its possibly related molecular clouds. The physical parameters of this IR source such as its infrared slope (${\alpha}$=16) of the Spectral Energy Distribution and bolometric temperature (145 K) indicate that it is an embedded protostar. Its luminosity is ${\sim}2.9{\times}10^4L_{\odot}$, typical of a massive star. The CO profile toward IRAS 07280-1829 has broad wing components, implying a possible existence of CO outflow. The excitation temperature and mass of a molecular cloud (Cloud A) which is thought to harbor the IR source are estimated to be 9~22 K and ~180 $M_{\odot}$, respectively, indicating the Cloud A is a typical infrared-dark cloud. Its LTE mass is found to be much smaller than its virial mass by more than a factor of 10 which is inconsistent with the fact that a protostar recently formed exists in the Cloud A. This may suggest that the environment of the cloud where the IR source is forming is dominant of turbulence and/or magnetic filed, making its virial mass estimated unusually high.

• Transactions of the Korean Society of Pressure Vessels and Piping
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• v.10 no.1
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• pp.113-121
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• 2014

In this work, an integrated model including molecular dynamics and chemical rate theory was implemented to calculate the growth of point defect clusters(PDC) and copper-rich precipitates(CRP) which could change the mechanical properties of reactor pressure vessel(RPV) steels in a nuclear power plant. A number of time-dependent differential equations were established and numerically integrated to estimate the evolution of irradiation defects. The calculation showed that the concentration of the vacancies was higher than that of the self-interstitial atoms. The higher concentration of vacancies induced a formation of the CRPs in the later stage. The size of the CRPs was used to estimate the mechanical property changes in RPV steels, as is the same case with the PDCs. The calculation results were compared with the measured values of yield strength change and Charpy V-notch transition temperature shift, which were obtained from the surveillance test data of Korean light water reactors(LWRs). The estimated values were in fair agreement with the experimental results in spite of the uncertainty of the modeling parameters.

• Journal of the Korea Academia-Industrial cooperation Society
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• v.7 no.2
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• pp.168-174
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• 2006

We investigated field-effect ion-transport devices based on carbon nanotubes by using classical molecular dynamics simulations under applied external force fields, and we present model schematics that can be applied to the nanoscale data storage devices and unipolar ionic field-effect transistors. As the applied external force field is increased, potassium ions rapidly flow through the nanochannel. Under low external force fields, thermal fluctuations of the nanochannels affect tunneling of the potassium ions whereas the effects of thermal fluctuations are negligible under high external force fields. Since the electric current conductivity increases when potassium ions are inserted into fullerenes or carbon nanotubes, the field effect due to the gate, which can modify the position of the potassium ions, changes the tunneling current between the drain and the source.

• Composites Research
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• v.22 no.3
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• pp.9-17
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• 2009

Nanoindentation behaviours on the films of softer Ag film/harder Cu substrate structure were studied by the molecular dynamics method. As a result, it was shown that the stiffness and hardness of films were strongly dependent on the thickness of films. The stiffness and hardness increased with the thickness of film within a critical range as an inverse Hall-Petch relation. The stiffness and hardness of Cu substrate with Ag film less than 5 nm were observed to be lower than those of bulk silver. In particular, the flower-like dislocation loop was created on the interface by the interaction between dislocation pile-up and misfit dislocation during the indentation of Ag film/Cu substrate with film thickness less than 4 nm, which seemed to be associated with the drop of load in the indentation load versus displacement curve.

• Clean Technology
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• v.26 no.1
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• pp.30-38
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• 2020

The kinetic and thermodynamic parameters of Acid Red 66, adsorbed by granular activated carbon, were investigated on areas of initial concentration, contact time, and temperature. The adsorption equilibrium data were applied to Langmuir, Freundlich, Temkin, Redlich-Peterson, and Temkin isotherms. The agreement was found to be the highest in the Freundlich model. From the determined Freundlich separation factor (1/n = 0.125 ~ 0.232), the adsorption of Acid Red 66 by granular activated carbon could be employed as an effective treatment method. Temkin's constant related to adsorption heat (B_T = 2.147 ~ 2.562 J mol^-1) showed that this process was physical adsorption. From kinetic experiments, the adsorption process followed the pseudo-second order model with good agreement. The results of the intraparticle diffusion equation showed that the inclination of the second straight line representing the intraparticle diffusion was smaller than that of the first straight line representing the boundary layer diffusion. Therefore, it was confirmed that intraparticle diffusion was the rate-controlling step. From thermodynamic experiments, the activation energy was determined as 35.23 kJ mol^-1, indicating that the adsorption of Acid Red 66 was physical adsorption. The negative Gibbs free energy change (ΔG = -0.548 ~ -7.802 kJ mol^-1) and the positive enthalpy change (ΔH = +109.112 kJ mol^-1) indicated the spontaneous and endothermic nature of the adsorption process, respectively. The isosteric heat of adsorption increased with the increase of surface loading, indicating lateral interactions between the adsorbed dye molecules.

• Proceedings of the Korean Society of Precision Engineering Conference
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• 2004.10a
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• pp.774-777
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• 2004

A rheology casting technology has some advantages compared with conventional forming processes such as die casting, squeeze casting and hot/cold forming. The liquid segregation is important on mechanical properties of materials using rheology casting. In this study, so, molecular dynamics simulations were performed for the control of liquid segregation. Because the dynamics of fluid flow about nano-scaled materials is completely different from continuum, molecular dynamics simulations were used. The behavior of particles was far from the truth according to boundary conditions in simple flow. But various movement of particles appear at two or more molecular simulations.

• Korean Journal of Metals and Materials
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• v.46 no.11
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• pp.701-707
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• 2008

This study examined the creation mechanism of free volume during homogeneous deformation induced by the elastostatic compression at room temperature. Experiments demonstrated that amorphous alloys subjected to the elastostatic compression underwent structural disordering, during which densely packed polyhedra breakdown to form new, loosely packed ones, resulting in the creation of excess free volume. A combination of experiments and molecular dynamics simulations are used to explore fundamental issues on how free volume is created during elastostatic compression.

• Membrane Journal
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• v.12 no.4
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• pp.207-215
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• 2002

The hindered diffusion in confined spaces is an important phenomenon to understand in a micro-scale the filtration mechanism determined by the particle motion in membrane pores. Compared to the case of spherical colloids, both the theoretical investigations and the experiments on the hindered diffusion of polyelectrolytes is actually more difficult, due to lots of relevant parameters resulting from the complicated conformational properties of the polyelectrolyte chain. We have successfully performed the Brownian dynamics simulations upon a single polyeiectrolyte confined in a slit-like pore, where a coarse-grained bead-spring model incorporated with Debye-Huckel interaction is properly adopted. For the given sizes of both the polyelectrolyte and the pore width, the hindered diffusion coefficient decreases as the solution ionic concentration decreases. It is evident that a charge effect of the pore wall enhances the hindered diffusion of polyelectrolyte. Simulation results allow us to make sense of the diffusive transport through the micro-pore, which is restricted by the influences of the steric hindrance of polyelectrolytes as well as the electrostatic repulsion between the polyelectrolytes and pore wall.