• Korean Journal of Materials Research
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• v.20 no.9
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• pp.457-462
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• 2010

Adsorption of a water molecule on a Si (001) surface and its dissociation were studied using density functional theory to study the distribution of -OH fragments on the Si surface. The Si (001) surface was composed of Si dimers, which buckle in a zigzag pattern below the order-disorder transition temperature to reduce the surface energy. When a water molecule approached the Si surface, the O atom of the water molecule favored the down-buckled Si atom, and the H atom of the water molecule favored the up-buckled Si atom. This is explained by the attractions between the negatively charged O of the water and the positively charged down-buckled Si atom and between the positively charged H of the water and the negatively charged up-buckled Si atom. Following the adsorption of the first water molecule on the surface, a second water molecule adsorbed on either the inter-dimer or intra-dimer site of the Si dimer. The dipole-dipole interaction of the two adsorbed water molecules led to the formation of the water dimer, and the dissociation of the water molecules occurred easily below the order-disorder transition temperature. Therefore, the 1/2 monolayer of -OH on the water-terminated Si (001) surface shows a regular distribution. The results shed light on the atomic layer deposition process of alternate gate dielectric materials, such as $HfO_2$.

• Bulletin of the Korean Chemical Society
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• v.25 no.7
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• pp.959-964
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• 2004

A low-dimensional metal frequently exhibits a metal-insulator transition through a charge-density-wave (CDW) or a spin-density-wave (SDW) which accompany it's structural changes. The transition temperature is thought to be determined by the amount of energy produced during the transition process and the softness of the original structure. $AMo_4O_6$ (A=K, Sn) are known to be quasi-one dimensional metals which exhibit metalinsulator transitions. The difference of the transition temperatures between $KMo_4O_6$ and $SnMo_4O_6$ (A=K, Sn) is examined by investigating their electronic and structural properties. Fermi surface nesting area and the lattice softness are the governing factors to determine the metal-insulator transition temperature in $AMo_4O_6$ compounds.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.26 no.6
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• pp.823-832
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• 2002

A modified $textsc{k}$-$\varepsilon$model is proposed for calculation of transitional boundary-layer flows with changing pressure gradient. In order to develop the model for this problem, the flow is divided into three regions; pre-transition region, transition region and fully turbulent region. The effect of pressure gradient is taken into account in stream-wise intermittency factor, which bridges the eddy-viscosity models in the pre-transition region and the fully turbulent region. From intermittency data in various flows, Narashima＇s intermittency function, F(${\gamma}$), has been found to be proportional to $\chi$$^{n}$ according to the extent of pressure gradient. Three empirical correlations of intermittency factor being analyzed, the best one was chosen to calculate three benchmark cases of bypass transition flows with different free-stream turbulence intensity under arbitrary pressure gradient. It was found that the variations of skin friction and shape factor as well as the profiles of mean velocity in the transition region were very satisfactorily predicted.

• Transactions of Materials Processing
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• v.13 no.3
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• pp.290-295
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• 2004

Mircolens and microlens V-groove are realized using a novel fabrication technology based on the exposure of a resist, usually PMMA, to deep X-rays and subsequent thermal treatment and inclined deep X-ray lithography, respectively. The fabrication technology is very simple and produces microlenses and microlens V-groove with good surface roughness of several nm. The molecular weight and glass transition temperature of PMMA is reduced when it is irradiated with deep X-rays. The microlenses were produced through the effects of volume change, surface tension, and reflow during thermal treatment of irradiated PMMA. Microlenses were produced with diameters ranging from 30 to $1500\mu\textrm{m}$. The surface X-ray mask is also fabricated to realize microlens arrays on PMMA sheet with a large area. The size of the micro V-groove is fabricated in the range of 12~$60\mu\textrm{m}$.

• Journal of the Korean Applied Science and Technology
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• v.14 no.2
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• pp.35-40
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• 1997

The organization of phospholipid monolayers and their monolayers mixed with fatty acid containing azobenzene on the water surface was investigated by means of the displacement current measurement method. The phase transition from the gaseous phase to the gaseous-fluid phase which accompanies the polar ordering of phospholipid molecules was detected in the range of immeasurably low surface pressure. The molecular area which gives the onset of the transition was determined for phospholipid monolayers. The Maxwell displacement current(MDC) pulses were generated across mixed monolayers due to the photoisomerization of fatty acid containing azobenzene by alternating irradiation of ultraviolet and visible light, because the condensation of pure azobenzene monolayers was loosened by the introduction of phospholipids into the monolayers. The displacement currents generated during light irradiation were also investgated in connection with monolayer compression cycles. It was found that the maximum of MDC appeared at the molecular area just before the initial rise of surface pressure in compression cycles.

• Korean Journal of Materials Research
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• v.10 no.8
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• pp.581-588
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• 2000

Phase transition of the Lennard-Jonesian binary system with a free surface was studied by employing molecular dynamics simulation. The main focus of this study was to investigate the effect of size misfit and solute concentration on phase transition during heating and quenching. For a binary system with a free surface, the melting point and the critical quenching rate decrease as size misfit and solute concentration increase.

• Proceedings of the Korean Institute of Surface Engineering Conference
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• 2001.11a
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• pp.10-10
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• 2001

In this paper, initial depositing process of electroless Ni-Cu-P alloy was investigated by means of SEM, TEM and AES. The results show that the initial deposition is inhomogeneous and there exist different transition layers between different coatings and substrates, which are decided by the structures and compositions of the bath. For Ni-P binary alloy, its deposition takes place superiorly at grain boundary and on some grains with beneficial texture, the thickness of transition layer composed of Ni-Fe-P reaches 2000 angstrom. But during initiation of Ni-Cu-P trinary alloy, only at grain boundary is prIor to be deposited electrolessly, transited layer contains Ni-Fe-Cu-P and is decreased to about 500 angstrom. The structures of the films of Ni-P and Ni-Cu-P are crystalline at the initial depositing stage. The mechanisms of the process are put forward in this paper.

• Proceedings of the Korean Society of Tribologists and Lubrication Engineers Conference
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• 2002.10b
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• pp.179-180
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• 2002

In this study. the friction transition diagram based on the effect of oxide layer formation on contact surface between TiN coated steel ball and uncoated steel disk was constructed. From the diagram. it can be seen that as the contact load increases. the contact number of cycle at the beginning of oxide layer formation decreases linearly and as the coating thickness increases and the surface roughness of steel disk increases under same contact load. that increases. For the coated ball specimen, a AISI 52100 steel ball was used and AISI 1045 steel was used for the disk counter part.

• Bulletin of the Korean Chemical Society
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• v.26 no.12
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• pp.1953-1961
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• 2005

We have performed high-level quantum mechanical calculation for multiple proton transfer in HOCl + HCl and $H_2O$ + $ClONO_2$ on water clusters, which can be used as a model of the reactions on ice surface in stratospheric clouds. Multiple proton transfer on ice surface plays crucial role in these reactions. The structures of the clusters with 0-3 water molecules and the transition state structures for the multiple proton transfer have been calculated. The energies and barrier heights of the proton transfer were calculated at various levels of theory including multi-coefficient correlated quantum mechanical methods (MCCM) that have recently been developed. The transition state structures and the predicted reaction mechanism depend very much on the level of theory. In particular, the HF level can not correctly predict the TS structure and barrier heights, so the electron correlation should be considered appropriately.

• Journal of the Korean Data and Information Science Society
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• v.20 no.1
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• pp.225-235
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• 2009

Lattice process models are used to explain phase transitions in statistical mechanics, a branch of physics. The Ising model, a specific form of lattice process model, was proposed by Ising in 1925. Since then, variants of the Ising model such as the Potts model and the unitary cell model have been proposed. Like the Ising model, it is believed that the more general models exhibit phase transitions on the critical surface, which is based on the mathematical equation. In statistical sense, phase transitions can be simulated through Markov Chain Monte Carlo (MCMC). We applied Swendsen-Wang algorithm, a block Gibbs algorithm, to a general lattice process models and we simulate phase transition phenomena of the unitary cell model.