• Bulletin of the Korean Chemical Society
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• v.5 no.1
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• pp.37-41
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• 1984

The pseudolattice calculations in the CNDO/2 level of approximation are carried out for polymeric beryllium hydride, polyethylene and polymeric boron hydride. Since there is no evidence on the geometry for polymeric boron hydride, the two possible geometries are assumed. One is a polyethylene-type geometry and the other is a polymeric beryllium hydride-type geometry. In order to compare their relative stability, we calculate polyethylene and polymeric beryllium hydride and then compare with polymeric boron hydride having the assumed structures. The total energy calculation indicates that a polymeric beryllium bydride-type geometry is more stable than a polyethylene-type geometry. Our results obtained for polyethylene are in good agreement with those given by CNDO/2 crystal orbital. From the convergence problem with respect to the number of unit cells (M), the calculation with value of 4 for M can be considered to give the convergence limit results.

• Composites Research
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• v.34 no.2
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• pp.129-135
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• 2021

In this paper, in order to examine the effect of fiber volume fraction non-uniformity in thickness direction on the buckling load of cylindrical composite lattice structures, we modified the equation of buckling load of the cylindrical composite lattice structures proposed by Vasiliev. The thickness of each layer of the rib was varied by fiber volume fraction, and material properties were applied differently by using the rule of mixture. Also, we performed linear buckling analysis by varying the structure size, thickness, and average value of the fiber volume fraction of finite element model. Finally, by comparing the calculation results of the buckling load of the equivalent model using the modified buckling load equation and the results of the finite element analysis, we found that the fiber volume fraction non-uniformity in thickness direction can reduce the buckling load of the cylindrical composite lattice structure.

• Proceedings of the Korea Contents Association Conference
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• 2007.11a
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• pp.209-211
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• 2007

The computational time of Stocahstic Diagonalization (SD) calculation for 2-dimensional interacting fermion systems is reduced by using several methods including symmetry operations. First, each lattice is subdivided into spin-up and spin-down lattices separately, thus allowing a bi-partite lattice. A valid basis state is then obtained from stacking up an up-spin configuration on top of a down-spin configuration. As a consequence, the memory space to be used in saving the trial basis state reduces significantly. Secondly, the matrix elements of a Hamiltonianin are reconrded in a look-up table when making basis state set. Thus the repeated calculation of the matrix elements of the Hamiltonian are avoided during SD process. Thirdly, by applying symmetry operations to the basis state set the original basis state is transformed to a new basis state whose elements are the eigenvectors of the symmetry operations. The ground state wavefunction is constructed from the elements of symmetric - bonding state - basis state set. As a result, the total number of basis states involved in SD calculation is reduced upto 50 percentage by using symmetry operations.

• Proceedings of the KSME Conference
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• 2007.05b
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• pp.2797-2802
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• 2007

It has been confirmed that implementation of the no-slip boundary conditions for the lattice-Boltzmann method play an important role in the overall accuracy of the numerical solutions as well as the stability of the solution procedure. We in this paper propose a new algorithm, i.e. the method of the dynamic boundary condition for no-slip boundary condition. The distribution functions on the wall along each of the links across the physical boundary are assumed to be composed of equilibrium and nonequilibrium parts which inherit the idea of Guo's extrapolation method. In the proposed algorithm, we apply a dynamic equation to reflect the computational slip velocity error occurred on the actual wall boundary to the correction; the calculated slip velocity error dynamically corrects the fictitious velocity on the wall nodes which are subsequently employed to the computation of equilibrium distribution functions on the wall nodes. Along with the dynamic selfcorrecting process, the calculation efficiently approaches the steady state. Numerical results show that the dynamic boundary method is featured with high accuracy and simplicity.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.33 no.10
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• pp.811-819
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• 2009

In the present study, deposition of discrete and small particles on a filter fiber was simulated by stochastic method. Trajectory of each particle was numerically solved by Langevin equation. And Lattice Boltzmann method (LBM) was used to solve flow field around the filter collector for considering complex shape of deposit layer. Interaction between the flow field and the deposit layer was obtained from a converged solution from an inner-loop calculation. Simulation method is properly validated with filtration theory and collection efficiency due to different filtration parameters are examined and discussed. Morphology of deposit layer and its evolution was visualized in terms of the particle size. The particle loaded effect on collection efficiency was also discussed.

• Korean Journal of Materials Research
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• v.13 no.5
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• pp.285-291
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• 2003

The nanosized silver and gold particles are prepared by ERC method in which metal vapors with high temperature is rapidly quenched by coolants such as liquid nitrogen or liquid argon. In order to monitor the crystal structural changes on the internal and the surface of the nanosized noble metal particles, lattice parameter, internal strain and Debye-Waller factor are investigated, and the calculation of X-ray diffraction scattering intensity is performed. The lattice parameters of silver and gold particles agree with those of bulk materials, and crystal internal strain of the metal particles is not changed by rapid cooling. The Debye-Waller factor of gold particles is increased with decreasing particle size because of the surface softening phenomenon of nanosized particles, but the crystal structural change on the surface of the particles is not detected from the comparison the calculated X-ray diffraction profile with the experimental profile on gold particles with the particle size of 4 nm.

• Proceedings of the KSME Conference
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• 2002.08a
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• pp.557-560
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• 2002

In this study, simulation of weak shock waves are peformed by a two-dimensional thermal fluid or compressible fluid model of the lattice Boltzmann method. The shock wave represents an abrupt change in fluids properties, in which finite variations in pressure, internal energies, and density occur over the shock thickness. The characteristics of the proposed model with a simple distribution function is verified by calculation of the sound speeds, and the shock tube problem. The reflection of a weak shock wave by wedge propagating in a channel is performed. The results agree well with those by finite difference method or by experiment. In the simulation of unsteady shock wave diffraction around a sharp corner, we show a flow field of vortical structure near the comer.

• Korean Journal of Crystallography
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• v.20 no.1
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• pp.15-18
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• 2009

실격자(real lattice)에서 이차원적인 (hkl)면의 총 집합이 역격자(reciprocal lattice)에서 한 개의점(點)으로 나타내어지며 원점에서 이 역격자점을 이은 vector의 방향은 (hkl)면의 방향이다. 따라서 두 역격자 vectors간의 각도가 결정학적 두 면간의 각도이므로 이들 각도들을 계산해보면 역격자의 개념을 이해하는데 도움이 된다. 이 논문에서는 6개의 실격자 상수 a, b, c, $\alpha$, $\beta$, $\gamma$를 사용하여 두 결정학적 면 ($h_1k_1l_1$)과 ($h_2k_2l_2$)간의 각도를 계산하는 한 computer program 'InterplanarA'를 소개하였다.

• Proceedings of the KSME Conference
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• 2008.11a
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• pp.1922-1927
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• 2008

In the present study, deposition of discrete and small particles, which diameter is less than $1{\mu}m$, on a filter element was simulated by stochastic method. Trajectory of each particle was numerically solved by Langevin equation and Brownian random motion was treated by Brownian dynamics. Lattice Boltzmann method (LBM) was used to solve flow field around the filter collector and deposit layer. Interaction between flow field and deposit layer was obtained from a converged solution from an inner-loop calculation. Simulation method is properly validated and collection efficiency due to different filtration parameters are examined and discussed. Morphology of deposit layer and its evolution was visualized in terms of the particle size. The particle loaded effect on collection efficiency was also discussed.

• Bulletin of the Korean Chemical Society
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• v.12 no.2
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• pp.170-177
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• 1991

A lattice mean field theory is developed to investigate the conformational properties of monolayer amphiphiles at the air-water interface. By generalizing Dill and Cantor's method and by extending Whittington's recurrence equation, we derive the supermatrix recurrence equation which is applied to calculation of various segment density profiles and order parameter, etc. In deriving the equation, we incorporated the chain stiffness effect and the chain connectivity which are distinguished features of linear chain molecule. Our result shows that, as the surface coverage $\sigma$ increases the chain ordering process with respect to vertical axis of the lattice system becomes dominant.