• Bulletin of the Korean Chemical Society
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• 제20권5호
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• pp.587-591
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• 1999

A molecular dynamics simulation study on the structure and dynamics of Na+ ions in non-rigid dehydrated Na12-A zeolite framework at 298.15 K was conducted using the same method reported in previous studies on rigid and non-rigid Na12-A zeolite frameworks. The agreement between the experimental and calculated results for the zeolite-A framework atoms of structural parameters for non-rigid dehydrated Na12-A zeolite is generally quite good, and for the adsorbed Na+ions the agreement is acceptable. The calculated bond lengths are generally in good agreement with the experimental results and other theoretical data. The calculated IR spectrum by Fourier transform of the total dipole moment autocorrelation function shows two major peaks around 2700 cm-1 and 7000 cm-1. The former appeared in the calculated IR spectra of non-rigid zeolite-A framework only system and the latter remains unexplained except, perhaps, indicating a new formation of a vibrational mode of the framework due to the adsorption of Na+ ions. The peaks above 6200-6800 cm-1 in non-rigid dehydrated Nal2-A zeolite are much larger than those in non-rigid dehydrated H12-A zeolite.

• Nuclear Engineering and Technology
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• 제36권5호
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• pp.375-387
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• 2004

This paper presents a transient multicomponent mixture analysis tool developed to analyze the molecular diffusion, natural convection, and chemical reactions related to air ingress phenomena that occur during a primary-pipe rupture of a high temperature gas-cooled reactor (HIGR). The present analysis tool solves the one-dimensional basic equations for continuity, momentum, energy of the gas mixture, and the mass of each gas species. In order to obtain numerically stable and fast computations, the implicit continuous Eulerian scheme is adopted to solve the governing equations in a strongly coupled manner. Two types of benchmark calculations were performed with the data of prerious Japanese inverse U-tube experiments. The analysis program, based on the ICE technique, runs about 36 times faster than the FLUENT6 for the simulation of the two experiments. The calculation results are within a 10% deviation from the experimental data regarding the concentrations of the gas species and the onset times of natural convection.

• Bulletin of the Korean Chemical Society
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• 제21권3호
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• pp.310-316
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• 2000

Molecular dynamics simulation studies for thermotropic liquid crystalline systems conposed of rodlike molecules with 6 Lennard-Jones interaction sites wre performed in NPT ensemble. Within the range of temperature studied, the system exhibited isotropic and smectic phase. For the characterization of the smectic phase, we examined the structure of the liquid crystalline phase via the radial distribution function, its longitudinal and transverse components to the director, and other orientational correlation function, its longitudinal and transverse components to the director, and other orientational correlation functions. In the smectic A phase, our results showed a large anisotropy in translational motion (i.e.,$D_⊥ >> D_∥$), and the decay of the collective orientational correlation function of rank two became slower than that of the single particle orientational correlation function of rank one. Comments on the spontaneous growth of orientational order directly from the isotropic phase are given.

• Bulletin of the Korean Chemical Society
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• 제26권12호
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• pp.2001-2006
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• 2005

Glycoproteins and glycolipids play key roles in intracellular reactions between cells and their environments at the membrane surface. For better understanding of the nature of these events, it is necessary to know threedimensional structures of those carbohydrates, involved in them. Since carbohydrates contain many hydroxyl groups which can serve both as hydrogen bond donors and acceptors, hydrogen bond is an important factor stabilizing the structure of carbohydrate. DMSO is an aprotic solvent frequently used for the study of carbohydrates because it gives detailed insight into the intramolecular hydrogen bond network. In this study, conformational properties and the hydrogen bonds in $\beta$-lactose in DMSO are investigated by NMR spectroscopy and molecular dynamics simulations. NOEs, temperature coefficients, deuterium isotope effect, and molecular dynamics simulations proved that there is a strong intramolecular hydrogen bond between O3 and HO2' in $\beta$-lactose and also OH3 in $\beta$-lactose may form an intermolecular hydrogen bond with DMSO.

• 한국정보디스플레이학회:학술대회논문집
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• 한국정보디스플레이학회 2008년도 International Meeting on Information Display
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• pp.1049-1052
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• 2008

We developed novel molecular dynamics and quantum chemical molecular dynamics simulators for the design of MgO protecting layer in plasma display panel. These simulators were applied to the investigations on the destruction processes of the MgO protecting layer as well as the evaluation of its second electron emission ability. From the simulation results, we successfully proposed new guidelines for MgO protecting layer with high durability and high second electron emission ability.

• 한국분무공학회지
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• 제13권1호
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• pp.34-41
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• 2008

Molecular dynamic simulations have been carried out to study the effect of the nano-structure substrate and its temperature on cluster laminating. The interaction between substrate molecules and liquid molecules was modeled in the molecular scale and simulated by the molecular dynamics method in order to understand behaviors of the liquid cluster on nano-structure substrate. In the present model, the Lennard-Jones potential is applied to mono-atomic molecules of argon as liquid and platinum as nano-structure substrate to perform simulations of molecular dynamics. The effect of wettability on a substrate was investigated for the various beta of Lennard-Jones potential. The behavior of the liquid cluster and nano-structure substrate depends on interface wettability and function of molecules force, such as attraction and repulsion, in the collision progress. Furthermore, nano-structure substrate temperature and beta of Lennard-Jones potential have effect on the accumulation ratio. These results of simulation will be the foundation of coating application technology for micro fabrication manufacturing.

• 오토저널
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• 제6권1호
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• pp.46-54
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• 1984

We applies Molecular Dynamics simulation technics to a system of Lennard-Jones potential interacting Argon liquid to study shear flow behavior. The thermodynamic state of the system is .rho.=35.54 Kg, mole/m$^{3}$, T=86.5.deg. K which is the triple point of Argon liquid. We applies shear rate : .epsilon.=9.26*10$^{9}$ 1/sec in the system. We find the response function, shear viscosity changes, and shear rate build-up as a function of time. We also find the thermal conductivity in a soft-sphere system.

• 대한전기학회:학술대회논문집
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• 대한전기학회 2000년도 하계학술대회 논문집 C
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• pp.1797-1799
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• 2000

A SOI LDMOS with trench drain and graded gate is proposed to improve the on resistance. The proposed structure can decrease the on resistance by reducing the path of electron current. Simulation results by SUPREM and MEDICI have shown that the on resistance of the LDMOS with trench drain and graded gate was 14.8 % lower than conventional LDMOS with graded gate.

• 한국막학회:학술대회논문집
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• 한국막학회 2003년도 The 4th Korea-Italy Workshop
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• pp.57-59
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• 2003

Molecular dynamics simulations have been performed on $\beta$-cyclodextrins octyl-derivative (b-CD) encapsulated into a polymer matrix of glassy poly(ether ether ketone) (PEEK-WC) material to investigate the effects of the complexation of p-nitrophenilacetate and naringin molecules with the aim to study the recognition properties of b-CD.

• 한국정보과학회:학술대회논문집
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• 한국정보과학회 2003년도 가을 학술발표논문집 Vol.30 No.2 (2)
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• pp.748-750
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• 2003

분자모사 시뮬레이션은 일반 컴퓨터로는 수행이 불가능한 대량의 연산을 요구하기 때문에. 현재까지는 적극적으로 활용되는 한계가 있다. 그리드 컴퓨팅을 이용하여 요구되어지는 대량 컴퓨팅 파워를 해결할 수 있지만, 응용 특성에 최적화되게 설계된 그리드 컴퓨팅 시스템의 부재하기 때문에 활용되어지기 어렵다. 본 논문에서는 이러한 문제점 해결을 목표로 하는 분자모사에 최적화된 그리드 시스템 (Molecular Grid System) 구축에 관한 내용을 기술을 하고 있다.