• 한국전산구조공학회논문집
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• 제22권4호
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• pp.331-334
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• 2009

본 논문에서는 원자적 계산(atomistic calculation)을 위한 해석적 모델로 surface relaxation model을 제시한다. 기존의 분자정역학(molecular statics)이 모든 원자의 위치를 자유도로 선정하여 사용하는데 반하여, 이 모델은 면내방향에 해당하는 두 개의 자유도로 나노박막의 원자 위치를 기술하는 매우 간단한 방법이다. 본 연구에서는 surface relaxation model을 이용하여 표면응력(surface stress)과 표면강성계수(surface stiffness tensor)와 같은 표면인자(surface parameter)의 계산을 수행하고, surface stress model을 이용하여 평형상태에서의 원자의 위치정보를 계산한다. 그리고 surface relaxation model을 검증하기 위하여 분자동역학 전산모사(molecular dynamics simulation)의 수치 결과가 제시되며, 본 연구에서 계산한 equilibrium strain과 비교 검증한다.

• Tribology and Lubricants
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• 제39권6호
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• pp.273-277
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• 2023

This paper presents a molecular dynamics simulation-based numerical investigation of the influence of surface energy on water lubrication. Models composed of a crystalline substrate, half cylindrical tip, and cluster of water molecules are prepared for a tribological-characteristic evaluation. To determine the effect of surface energy on lubrication, the surface energy between the substrate and water molecules as well as that between the tip and water molecules are controlled by changing the interatomic potential parameters. Simulations are conducted to investigate the indentation and sliding processes. Three different normal forces are applied to the system by controlling the indentation depth to examine the influence of normal force on the lubrication of the system. The simulation results reveal that the solid surface's surface energy and normal force significantly affect the behavior of the water molecules and lubrication characteristics. The lubrication characteristics of the water molecules deteriorate with the increasing magnitude of the normal force. At a low surface energy, the water molecules are readily squeezed out of the interface under a load, thus increasing the frictional force. Contrarily, a moderate surface energy prevents expulsion of the water molecules due to squeezing, resulting in a low frictional force. At a high surface energy, although squeezing of the water molecules is restricted, similar to the case of moderate surface energy, dragging occurs at the soil surface-water molecule interface, and the frictional force increases.

• 한국세라믹학회지
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• 제44권8호
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• pp.412-418
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• 2007

The atomic scale details of the melting of solid argon were monitored with the aid of molecular dynamics simulations. The potential energy distribution is substantially disturbed by an increase in the interatomic distance and the random of set distance from the lattice points, with increasing temperature. The potential energy barriers between the lattice points decrease in magnitude with the temperature. Eventually, at the melting point, these barriers can be overcome by atoms that are excited with the entropy gain acquired when the atoms obtain rotational freedom in their atomic motion, and the rotational freedom leads to the collapse of the crystal structure. Furthermore, it was found that the surface of crystals plays an important role in the melting process: the surface eliminates the barrier for the nucleation of the liquid phase and facilitates the melting process. Moreover, the atomic structure of the surface varies with increasing temperature, first via surface roughening and then, before the bulk melts, via surface melting.

• Bulletin of the Korean Chemical Society
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• 제24권2호
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• pp.161-162
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• 2003

• 대한기계학회논문집B
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• 제41권6호
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• pp.429-434
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• 2017

분자-연속체 하이브리드 기법은 연속체 유체역학으로 예측하기 어려운 마이크로/나노 스케일 유동에 대해 개발되고 발전해 왔다. 분자동역학은 고체표면 주변 영역에서 사용되고, 나머지 영역에서는 나비아스톡스 방정식이 사용된다. 본 연구에서는 나노채널에서 고체-액체 상호작용과 표면 거칠기의 영향을 연구하기 위해 분자-연속체 하이브리드 기법을 이용하여 쿠에트 유동을 해석하였다. 우리는 고체-액체 상호작용 힘인 표면 에너지와 표면 거칠기가 유동의 표면 경계조건에 영향을 주는 것을 발견하였다. 표면 에너지가 낮을 때에는 유동이 고체 표면에서 미끄러짐이 발생하였고, 표면 에너지가 증가함에 따라 미끄러짐의 크기가 감소하였다. 표면 에너지가 높을 때에는 로킹(locking) 경계조건이 형성되었다. 또한 표면 거칠기는 유동이 고체 표면에서 미끄러지는 것을 방해하여 로킹 경계조건이 잘 형성되도록 영향을 주었다.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2011년도 제41회 하계 정기 학술대회 초록집
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• pp.197-197
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• 2011

In this study, in contrast with cases in which Scanning Tunneling Microscopy (STM) tip-induced reactions were instigated by the tunneling electrons, the local electric field, or the mechanical force between a tip and a surface, we found that the tungsten oxide (WO3) covered tungsten (W) tip of a STM acted as a chemical catalyst for the S-H dissociative adsorption of phenylthiol and 1-octanethiol onto a Ge(100) surface. By varying the distance between the tip and the surface, the degree of the tip-catalyzed adsorption could be controlled. We have found that the thiol head-group is the critical functional group for this catalysis and the catalytic material is the WO3 layer of the tip. After removing the WO3 layer by field emission treatment, the catalytic activity of the tip has been lost. 3-mercapto isobutyric acid is a chiral bi-functional molecule which has two functional groups, carboxylic acid group and thiol group, at each end. 3-Mercapto Isobutyric Acid adsorbs at Ge(100) surface only through carboxylic acid group at room temperature and this adsorption was enhanced by the tunneling electrons between a STM tip and the surface. Using this enhancement, it is possible to make thiol group-terminated surface where we desire. On the other hand, surprisingly, the WO3 covered W tip of STM was found to act as a chemical catalyst to catalyze the adsorption of 3-mercapto isobutyric acid through thiol group at Ge(100) surface. Using this catalysis, it is possible to make carboxylic acid group-terminated surface where we want. This functional group-selective adsorption of bi-functional molecule using the catalysis may be used in positive lithographic methods to produce semiconductor substrate which is terminated by desired functional groups.

• 한국인쇄학회지
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• 제12권1호
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• pp.145-157
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• 1994

Litho printing ink vehicles based on rosin modified phenolic are faster drying, have better durability, are harder and glosser and have greater resistance to water than ones based on ester gums. Ink-Water balance and rheological properties are important in litho printing process. These physical properties is concerned with molecular weight of Resin to use vehicle. So this paper was studied about the effects of changing molecular weight of Rosin modified phenolic on surface tension, viscosity, pseudoplasticity and printability of Litho Inks. The results were as follows. 1) The surface tension of model inks depended on the molecular \veight of the resin : Dispersion componnent of ink increase but non dispersion component decrease as molecular weight of Resin increase. 2) Water pick-up of litho ink is more fast balance, using low molecular weight of Resin. 3) Viscosity, Yield value and Newtonian value of model inks increase as molecular weight of Resin increase. 4) The litho ink prepared with the modified phenolic of which molecular weight is about 20000 showed the highest printing density and gloss.

• 에너지공학
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• 제18권2호
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• pp.125-131
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• 2009

경도, 내마모성과 내부식성 등과 같은 금속의 물리적 특성은 이온주입에 의해 인위적으로 제어되어 질 수 있다. 이온주입의 특성을 관찰하기 위하여 분자동역학법을 이용하여 이온과 표면원자사이의 상호작용에 대해 미시적인 원자.분자 스케일로 현상을 모델화하여 수치해석을 수행하였다. 본 연구는 이온주입의 특성을 개선하기 위한 수치해석 연구로써 미시적인 관점에서 이온주입의 프로세스를 관찰하고자 하였다. 이를 위해 주입이온속도에 따른 주입메카니즘과 초기표면온도, 이온분자량 등의 영향을 조사하였다. 그 결과 초기 표면원자층의 온도가 높은 경우에 주입에너지가 어느 값 이상이 되면 오히려 주입확률이 감소하며 또한 비결정질상태인 표면원자층에 대한 이온주입은 양호한 조건의 설정에 따라 더 효과적일 수 있음을 알 수 있었다.

• 한국윤활학회:학술대회논문집
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• 한국윤활학회 2002년도 proceedings of the second asia international conference on tribology
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• pp.61-62
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• 2002

In order to clarify the contact mechanism between specimen surface and probe tip in the surface observation by the AFM (atomic force microscope) or the FFM (friction force microscope), several molecular dynamics simulations have been performed. In the simulation, a 3-dimensional simulation model is proposed where the specimen and the probe are assumed to consist of mono-crystal line copper and a carbon atom respectively and the effect of cantilever stiffness is also taken into considered. The surface observation process on a well-defined Cu{100} is simulated. The influences of cantilever stiffness on the reactive force images and the behavior of probe tip were evaluated. As a resuIt, several phenomena similar to those observed by the actual surface observation experiment, such as double-slip behavior and dispersion in the stick-slip wave period were observed.

• 펄프종이기술
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• 제30권4호
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• pp.59-68
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• 1998

This study was to investigate the effect of chitosan molecular weight, its charge density, and its surface coating treatment on the antibacterial properties of paper. For this study, E.coil was used for antibacterial experiment. Results obtained were as follows : 1. The antibacterial properties of chitosan was significant on the surface-treated sheet. 2. Antibacterial property surface treatment was appeared to be effective when film was formed on the paper surface. 3. The antibacterial properties of chitosan-treated paper was dependent on the amount and the molecular weight of chitosan used. The lower the molecular weight of the chitosan down to 30,000 the better the antibacterial properties in this experiment. 4. Determination of the degree of chitosan-deacetylation by colloidal titration method was consistent with the more complicated and conventional FT-IR method.