• Journal of the Korean Society of Combustion
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• v.2 no.1
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• pp.39-51
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• 1997

A review of probability density function(PDF) methodology and direct numerical simulation for the purpose of modeling turbulent combustion are presented in this study where particular attention is focused on the modeling problem of turbulent molecular mixing term appearing in PDF transport equation. Existing mixing models results were compared to those evaluated by direct numerical simulation in a turbulent premixed medium with finite rate chemistry in which the initial scalar field is composed of pockets of partially burnt gases to simulate autoignition. Two traditional mixing models, the least mean square estimations(LMSE) and Curl#s model are examined to see their prediction capability as well as their modeling approach. Test calculations report that the stochastically based Curl#s approach, though qualitatively demonstrates some unphysical behaviors, predicts scalar evolutions which are found to be in good agreement with statistical data of direct numerical simulation.

• Carbon letters
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• v.16 no.3
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• pp.183-191
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• 2015

Gas transport through graphene-derived membranes has gained much interest recently due to its promising potential in filtration and separation applications. In this work, we explore Kr-85 gas radionuclide sequestration from natural air in nanoporous graphene oxide membranes in which different sizes and geometries of pores were modeled on the graphene oxide sheet. This was done using atomistic simulations considering mean-squared displacement, diffusion coefficient, number of crossed species of gases through nanoporous graphene oxide, and flow through interlayer galleries. The results showed that the gas features have the densest adsorbed zone in nanoporous graphene oxide, compared with a graphene membrane, and that graphene oxide was more favorable than graphene for Kr separation. The aim of this paper is to show that for the well-defined pore size called P-7, it is possible to separate Kr-85 from a gas mixture containing Kr-85, O₂ and N₂. The results would benefit the oil industry among others.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.28 no.12
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• pp.1494-1500
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• 2004

A zero-dimensional direct simulation Monte Carlo(DSMC) model is developed for simulating diatomic gas including vibrational kinetics. The method is applied to the simulation of two systems: vibrational relaxation of a simple harmonic oscillator and translational-rotational-vibrational energy exchange process under heating and cooling. In the present DSMC method, the variable hard sphere molecular model and no time counter technique are used to simulate the molecular collision kinetics. For simulation of diatomic gas flows, the Borgnakke-Larsen phenomenological model is adopted to redistribute the translational and internal energies.

• Proceedings of the Korean Vacuum Society Conference
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• 2010.08a
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• pp.93-93
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• 2010

In this talk, I will introduce a reactive force field (ReaxFF) molecular dynamics (MD) simulation. In contrast to common MD simulations with empirical FFs, we can predict chemical reactions (bond breaking and formation) in large scale systems with the ReaxFF simulation where all of the ReaxFF parameters are from quantum mechanical calculations such as density functional theory to provide high accuracy. Accordingly, the ReaxFF simulation provides both accuracy of quantum mechanical calculations and description of large scale systems of atomistic simulations at the same time. Here, I will first discuss a theory in the ReaxFF including the differences from other empirical FFs, and then show several applications for studying chemical reactions of SiHx radicals on Si surfaces, which is an important issue in Si process.

• Journal of Powder Materials
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• v.22 no.4
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• pp.247-253
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• 2015

The sintering mechanisms of nanoscale copper powders have been investigated. A molecular dynamics (MD) simulation with the embedded-atom method (EAM) was employed for these simulations. The dimensional changes for initial-stage sintering such as characteristic lengths, neck growth, and neck angle were calculated to understand the densification behavior of copper nano-powders. Factors affecting sintering such as the temperature, powder size, and crystalline misalignment between adjacent powders have also been studied. These results could provide information of setting the processing cycles and material designs applicable to nano-powders. In addition, it is expected that MD simulation will be a foundation for the multi-scale modeling in sintering process.

• The Journal of Engineering Geology
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• v.11 no.3
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• pp.269-278
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• 2001

We describe the calculation of thermal expansion coefficients of $\alpha$-quartz, muscovite and albite using a MD simulation method. The selection of interatomic potentials is important for the MD calculation, and we used the 2-body interatomic potential function. The coefficients are calculated using a differential operation of the temperature dependence of the lattice constant obtained from the NPT-ensemble molecular dynamics simulation. Reasonable agreement is found between the analytical results and measured data.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.20 no.2
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• pp.167-172
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• 2007

In this paper, we analyzed the molecular behavior of IPS-LCDs and VA-LCDs by using numerical simulation. The numerical simulation was performed on the basis of Ericksen-Leslie continuum theory. To improve the accuracy of the calculation, we considered fluid balance equation and director balance equation at the same time. thus, we calculated the flow effect for both switching on and off states. As the results of simulation, we confirmed abnormal twist in IPS-LCDs and fast molecular behavior in VA-LCDs which could influence response time.

• Journal of the Korean Vacuum Society
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• v.4 no.4
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• pp.367-372
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• 1995

We investigate the Au(001) surface reconstruction, numerically, by Molecular Dynamics (MD) simulation. We find that the top-most layer of Au(001) surface is reconstructed to a contracted hexagonal face, and relaxed about 0.05$\AA$ upward at room temperature. The contraction ratio with respect to a unreconstructed Au(111) surface is about 3.5%. The hexagonal layer is slightly distorted and buckled. The surface corrugation is found to be about 0.28$\AA$ on average. In our earlier work we have predicted the in-plane orientation of the reconsturcted layer to be either $0^{\circ}$ or $0.7^{\circ}$ depending on the size of the cluster. However, we find only $0.0^{\circ}$ in this simulation because the size of the cluster correspoding to the $0.7^{\circ}$ orientation is larger than the current limitation of MD simulation. These findings are in good agreement with experimental results.

• Bulletin of the Korean Chemical Society
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• v.29 no.8
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• pp.1554-1560
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• 2008

The probe diffusion and friction constants of methyl yellow (MY) in liquid n-alkanes of increasing chain length were calculated by equilibrium molecular dynamics (MD) simulations at temperatures of 318, 418, 518 and 618 K. Lennard-Jones particles with masses of 225 and 114 g/mol are modeled for MY. We observed that the diffusion constant of the probe molecule follows a power law dependence on the molecular weight of nalkanes, DMY${\sim}M^{-\gamma}$ well. As the molecular weight of n-alkanes increases, the exponent $\gamma$ shows sharp transitions near n-dotriacontane ($C_{32}$) for the large probe molecule (MY2) at low temperatures of 318 and 418 K. For the small probe molecule (MY1) $D_{MY1}$ in $C_{12}$ to C80 at all the temperatures are always larger than Dself of n-alkanes and longer chain n-alkanes offer a reduced friction relative to the shorter chain n-alkanes, but this reduction in the microscopic friction for MY1 is not large enough to cause a transition in the power law exponent in the log-log plot of DMY1 vs M of n-alkane. For the large probe molecule (MY2) at high temperatures, the situation is very similar to that for MY1. At low temperatures and at low molecular weights of n-alkanes, $D_{MY2}$ are smaller than $D_{self}$ of n-alkanes due to the relatively large molecular size of MY2, and MY2 experiences the full shear viscosity of the medium. As the molecular weight of n-alkane increases, $D_{self}$ of n-alkanes decreases much faster than $D_{MY2}$ and at the higher molecular weights of n-alkane, MY2 diffuses faster than the solvent fluctuations. Therefore there is a large reduction of friction in longer chains compared to the shorter chains, which enhances the diffusion of MY2. The calculated friction constants of MY1 and MY2 in liquid n-alkanes supported these observations. We deem that this is the origin of the so-called“solventoligomer”transition.

• Membrane Journal
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• v.24 no.5
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• pp.341-349
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• 2014

Molecular dynamics (MD) computer simulation is a very useful tool to calculate the trajectory and velocity of particles (generally, atoms), and thus to analyze the various structures and kinetic properties of atoms and molecules. For gas separation membranes, MD has been widely used for structure analysis of polymers such as free volume analysis and conformation search, and for the study of gas transport behavior such as permeability and diffusivity. In this paper, general methodology how to apply MD on gas separation membranes will be described and various related researches will be introduced.