• Corrosion Science and Technology
• /
• 제21권1호
• /
• pp.21-31
• /
• 2022

Potentiodynamic polarization, EIS measurements, quantum chemical calculations, and molecular dynamic simulations were used to investigate the corrosion behavior of mild steel in 0.5 M aqueous hydrochloric acid medium in the presence or absence of nystatin drug. Potentiodynamic tests suggested that this molecule could act as a mixed inhibitor due to its adsorption on the mild steel surface. The objective of this study was to exploit theoretical calculations to gain a better understanding mechanism of inhibition. Calculating the adsorption behavior of the investigated molecule on Fe (1 1 0) surface was accomplished using Monte Carlo simulation. Molecules were also investigated using Density Functional Theory (DFT), specifically PBE functional, in order to identify the link between molecular structure and corrosion inhibition behavior of the compound under investigation. Adsorption energies between nystatin and iron were estimated more accurately by utilizing Molecular Mechanics calculation with Periodic Boundary Conditions (PBC). Estimated theoretical parameters significantly assisted our understanding of the corrosion inhibition mechanism exhibited by this molecule. They were found to be in accord with experimental results.

• 한국분무공학회지
• /
• 제13권1호
• /
• pp.34-41
• /
• 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.

• 제어로봇시스템학회:학술대회논문집
• /
• 제어로봇시스템학회 2005년도 ICCAS
• /
• pp.906-909
• /
• 2005

In this study, the dynamic flying characteristics of the worn head sliders are investigated theoretically due to the change in head geometry caused by head and disk contact. The film shapes can be approximated as taper- truncated cycloidal-flat film. Two-dimensional time dependent modified Reynolds equation included molecular slip effect are formulated with neglected the roughness effect. The motion of head slider was assumed to have two degree of freedom in this work. Finite difference approximation with Newton Raphson iterative technique and the fourth order Runge-Kutta method were implemented to obtain the transient response of the slider head with various change in head geometry numerically and compared with the transient response of the IBM3380 type head slider. The simulation results show the film shape has affects significantly on the static and dynamic characteristic of slider head in magnetic storage systems.

• 대한기계학회논문집B
• /
• 제27권2호
• /
• pp.173-180
• /
• 2003

Effects of the electric conductivity of particles were studied for the aggregation process of charged particles with a Brownian dynamic simulation in the free molecular regime. A periodic boundary condition was used for the calculation of the aggregation process in each cell with 500 primary particles of 16 nm in diameter. We considered two extreme cases, a perfect conductor and a perfect nonconductor. The electrostatic force on a particle in the simulation cell was considered as a sum of electrostatic forces from other particles in the original cell and its replicate cells. We assumed that aggregates were only charged with pre-charged primary particles. The morphological shape of aggregates was described in terms of the fractal dimension. The fractal dimension for the uncharged aggregate was D$_{f}$= 1.761. However, the fractal dimension decreased from 1.694 to 1.360 for the case of the perfect conductor, and from 1.610 to 1.476 for the case of the perfect nonconductor, with the increase of the average number of charges on the primary particle from 0.2 to 0.3. These values were smaller than that of the centered charge case.e.

• 한국결정성장학회지
• /
• 제20권5호
• /
• pp.232-236
• /
• 2010

SiC 세라믹스는 가볍고, 우수한 고온 강도 및 온도 안정성을 지니고 있어 고온 구조용 디바이스에 많이 응용되고 있다. 본 논문에서는 분자동역학을 이용하여 다양한 온도에서 SiC 결정의 탄성율 특성을 분석하고자 하였다. 이를 위하여 SiC 결정을 모델링하여 구성 원자 사이에 Tersoff 포텐셜을 적용하고, 분자동역학 프로그램인 LAMMPS S/W를 이용하여 상온부터 $1,250^{\circ}C$까지 응력-변위 거동(stress-strain behavior) 및 탄성율 변화를 분석하였다. 본 연구의 결과, SiC 결정은 잘 알려진 바와 같이 저온에서 탄성변형 특성을 보이지만, $1,000^{\circ}C$ 이상의 고온에서 높은 변위를 인가할 경우, 약간의 소성 변형 특성을 보이는 것으로 나타났다. 또한 상온부터 $1,250^{\circ}C$까지 온도가 증가함에 따라 SiC 결정의 탄성율은 약 475 GPa 부터 425 GPa의 범위에서 변화하는 것으로 분석되었다.

• 대한토목학회논문집
• /
• 제28권4A호
• /
• pp.529-536
• /
• 2008

구조물의 파괴 거동은 하중의 재하 속도에 따라 달라지는 특성을 보이는데, 이는 재료의 속도 의존성으로부터 비롯된다고 할 수 있다. 이러한 현상은 공학의 여러 분야에서 관심사였지만, 파괴 메커니즘이 명확히 규명되지 않았기 때문에 수치 해석을 통한 연구에는 그 한계점과 어려움이 상존하였다. 본 연구에서는 파괴 거동의 속도 의존성을 이해하고자, 취성재료를 대상으로 입자동역학을 이용한 수치해석을 수행하였다. 직접 인장 시험 시뮬레이션을 위해 노치가 있는 시편을 모델링하고, 취성재료가 갖는 특성을 표현하기 위해 Lennard-Jones 포텐셜을 사용하였다. 6가지의 다른 하중 속도에 따른 균열의 거칠기, 균열의 후퇴와 멈춤, 분기 현상과 같은 동적 파괴 특성을 관찰하였다. 해석 결과를 통해 하중 속도에 따른 파괴 거동의 변화 원인을 에너지 유입-소모율의 개념을 도입하여 설명하고, 재료의 파괴 메커니즘이 갖는 속도 의존성에 대해 이해할 수 있는 단초를 마련하였다. 또한, 기존 실험과의 비교를 통해 실제적인 현상과의 유사성을 밝힘으로써 입자동역학의 공학적 적용 가능성을 제시하였다.

• 청정기술
• /
• 제7권3호
• /
• pp.169-178
• /
• 2001

섬유염색은 전 세계적으로 매우 큰 시장이나, 염료를 사용하여 섬유염색을 수행하는 기존 인쇄 공정의 경우 염료의 손실 및 환경오염의 문제점을 갖고 있다. 기존 공정들의 경우 섬유 인쇄 시 전처리 및 후처리 공정이 필요하고 이들 공정에서 폐수가 발생하게 된다. 이런 문제점들의 해결방안으로 전처리 및 후처리 공정이 필요없고 잉크를 효율적으로 사용할 수 있는 잉크제트 프린팅 기법을 섬유염색 기술에 적용하려는 노력이 진행중이다. 섬유인쇄를 위해 잉크제트 프린터를 사용할 경우 안료를 사용하기 때문에 잉크는 액체 상에 고체입자가 분산되어 있는 서스펜션 상태로 존재한다. 분자역학 모사 기법과 유사한 Stokesian 역학 모사 방법을 사용한 전산모사를 통해 외부에서 가해진 압력구배에 의해 노즐 관에 흐르는 분산잉크 중의 입자 분포 및 속도 분포 변화를 살펴보았다. 전산모사결과 입자의 부피분율이 낮을수록, 평균 무차원 서스펜션 속도가 낮을수록, 노즐 관과 입자 크기 사이의 비(H/a)가 클수록 입자들의 분포가 상당히 균일한 것으로 나타났다. 따라서 잉크제트 프린팅 기법을 사용하여 섬유인쇄를 수행하는 경우, 노즐 관에의 유속을 작게 하고 노즐 관과 입자 사이의 크기 비를 크게 해야 균일한 인쇄 성능을 얻을 수 있을 것으로 판단된다.

• 한국정밀공학회지
• /
• 제19권1호
• /
• pp.33-42
• /
• 2002

• Bulletin of the Korean Chemical Society
• /
• 제20권8호
• /
• pp.897-904
• /
• 1999

We have presented the thermodynamic, structural and dynamic properties of liquid pentane isomers - normal pentane, isopentane, and neopentane - using an expanded collapsed atomic model. The thermodynamic properties show that the intermolecular interactions become weaker as the molecular shape becomes more nearly spherical and the surface area decreases with branching. The structural properties are well predicted from the site-site radial, the average end-to-end distance, and the root-mean-squared radius of gyration distribution func-tions. The dynamic properties are obtained from the time correlation functions - the mean square displacement (MSD), the velocity auto-correlation (VAC), the cosine (CAC), the stress (SAC), the pressure (PAC), and the heat flux auto-correlation (HFAC) functions - of liquid pentane isomers. Two self-diffusion coefficients of liquid pentane isomers calculated from the MSD's via the Einstein equation and the VAC's via the Green-Kubo relation show the same trend but do not coincide with the branching effect on self-diffusion. The rotational re-laxation time of liquid pentane isomers obtained from the CAC's decreases monotonously as branching increases. Two kinds of viscosities of liquid pentane isomers calculated from the SAC and PAC functions via the Green-Kubo relation have the same trend compared with the experimental results. The thermal conductivity calculated from the HFAC increases as branching increases.

• 한국군사과학기술학회지
• /
• 제11권4호
• /
• pp.133-140
• /
• 2008

The purpose of this study is to provide response methods to minimize the damage from chemical terrorism in a naturally ventilated indoor system using several types of dispersion simulations. Three chemical warfare agents such as sarin(GB), phosgene and chlorine gas which have high potential to be used in terror or to be involved with accidents were selected in this simulation. Fire dynamic simulation based on Large Eddy Simulation which is effective because of less computational effort and detailed expression of the dispersion flow was adopted to describe the dispersion behavior of these agents. When the vent speed is 0.005m/s, the heights of 0.1 agent mass fraction are 0.9m for sarin, 1.0m for phosgene and 1.1m for chlorine gas, and the maximum mass fraction are 0.27 for all three agents. However, when the vent speed is increased to 0.05m/s, the heights of 0.1 agent mass fraction become 1.6m for all three agents and maximum mass fraction inside the room increase to 0.70 for sarin, 0.58 for phosgene and 0.53 for chlorine gas. It is shown that molecular weight of the agents has an important role for dispersion, and it is important to install ventilation system with height less than 1.6m to minimize the damage from chemical toxicity.