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

• 한국연소학회:학술대회논문집
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• 한국연소학회 2004년도 제29회 KOSCI SYMPOSIUM 논문집
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• pp.161-166
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• 2004

A study of argon droplet vaporization is conducted using molecular dynamics. Instead of using traditional method such as the Navier-Stokes equation. Molecular dynamics uses Lagrangian frame to describe molecular behavior in a system and uses only momentum and position data of all molecules in the system. So every property is not a hypothetical input but a statistical result calculated from the momentum and position data. This work performed a simulation of the first-order stability for phase transition of a three dementional submicron argon droplet within quiescent environment. Lennard-Jones 12-6 potential function is used as a intermolecular potential function. The molecular configuration is examined while an initially non-sperical droplet is changed into the spherical shape and droplet evaporates or condensates.

• Journal of Advanced Research in Ocean Engineering
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• 제1권1호
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• pp.36-43
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• 2015

Since the crack generation and its propagation caused by welding defects is one of the main hull damage patterns, the simulation of crack propagation process has an important significance for ship safety. Based on interface element method, a finite element model to simulate crack propagation is studied in the paper. A Lennard-Jones type potential function is employed to define potential energy of the interface element. Tensile tests of steel flat plates with initial central crack are carried out. Surface energy density and spring critical stress that are suitable for the simulation of crack propagation are determined by comparing numerical calculation and tests results. Based on a large number of simulation results, the curve of simulation correction parameter plotted against the crack length is calculated.

• 대한전자공학회:학술대회논문집
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• 대한전자공학회 1999년도 추계종합학술대회 논문집
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• pp.913-916
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• 1999

Recent developments of carbon nanotubes are reviewed［1,2,3,4］. We use Tersoff carbon potential for bonded interactions［5］ and Lennard-Jones 12-6 potential for non bonding interactions［6］to describe mechanical properties of the temperature-dependent armchair single wall carbon nanotube. At first we report that through defect number and bonding energy calculation, how single wall carbon nanutube is capped in the constant temperature. (300K, 2000K, 3000K, 4000K) At second, we perform MD simulation, which are performed on the energy optimized structure of carbon nanotube.

• 대한기계학회:학술대회논문집
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• 대한기계학회 2003년도 추계학술대회
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• pp.121-126
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• 2003

A study of argon droplet vaporization is conducted using molecular dynamics, instead of using traditional methods such as the Navier-Stokes equation. Molecular dynamics uses Lagrangian frame to describe molecular behavior in a system and uses only momentum and position data of all molecules in the system. So every property is not a hypothetical input but a statistical result calculated from the momentum and position data. This work performed a simulation of the complete vaporization of a three dimensional submicron argon droplet within quiescent environment. Lennard-Jones 12-6 potential function is used as a intermolecular potential function. The molecular configuration is examined while an initially non-spherical droplet is changed into the spherical shape and droplet evaporates. And the droplet radius versus time is calculated with temperature and pressure profile.

• Bulletin of the Korean Chemical Society
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• 제33권1호
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• pp.167-170
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• 2012

A test-area molecular dynamics simulation method for the vapor-liquid interface of argon through a Lennard-Jones intermolecular potential is presented in this paper as a primary study of interfacial systems. We found that the calculated density profile along the z-direction normal to the interface is not changed with time after equilibration and that the values of surface tension computed from this test-area method are fully consistent with the experimental data. We compared the thermodynamic properties of vapor argon, liquid argon, and argon in the vapor-liquid interface. Comparisons are made with kinetic and potential energies, diffusion coefficient, and viscosity.

• 한국수소및신에너지학회논문집
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• 제25권1호
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• pp.72-78
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• 2014

The study has been designed to develop water vapor supply for semiconductor industry, industrial gas manufacturing, impurities analysis, and fuel cell. Water concentration in air reached $1019{\mu}mol/mol$ at dew temp ($-20^{\circ}C$) and water concentration in CO2 reached $127{\mu}mol/mol$ at dew temp ($-40^{\circ}C$. Carbon dioxide needs more wet gas than air because interaction potential of carbon dioxide shows more strong attraction than air.

• 대한기계학회논문집A
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• 제31권2호
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• pp.237-244
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• 2007

In order to obtain mechanical properties of CNT/Polymer nano-composites, molecular dynamics simulation is performed. Overall system was modeled as a flexible unit cell in which carbon nanotubes are embedded into a polyethylene matrix for N $\sigma$ T ensemble simulation. COMPASS force field was chosen to describe inter and intra molecular potential and bulk effect was achieved via periodic boundary conditions. In CNT-polymer interface, only Lennard-Jones non-bond potential was considered. Using Parrinello-Rahman fluctuation method, mechanical properties of orthotropic nano-composites under various temperatures were successfully obtained. Also, we investigated thermal behavior of the short CNT reinforced nanocomposites system with predicting glass transition temperature.

• Bulletin of the Korean Chemical Society
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• 제3권1호
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• pp.18-23
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• 1982

The molar volumes, the molar heat capacities and the molar entropies of solid argon are calculated from 0 K to the triple point using the vacancies-in-solid model. In the partition function, the central pairwise additive (Mie-Lennard-Jones 12,6) potential is used by introducing numbers, which is obtained by summing powers over all lattice points of a face-centred cubic in terms of the distance between nearest neighbours. A method of iteration is employed to evaluate the potential parameter. The results are compared with experimental values and other theoretical values. The results show a fair agreement with the experimental results.

• Bulletin of the Korean Chemical Society
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• 제3권2호
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• pp.44-49
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• 1982

Dynamic and equilibrium structures of a polymer chain immersed in solvent molecules have been investigated by a molecular dynamic method. The calculation employs the Lennard-Jones potential function to represent the interactions between two solvent molecules (SS) and between a constituent particle (monomer unit) of the polymer chain and a solvent molecule (CS) as well as between two non-nearest neighbor constituent particles of the polymer chain (CC), while the chemical bond for nearest neighbor constituent particles was chosen to follow a harmonic oscillator potential law. The correlation function for the SS, CS and CC pairs, the end-to-end distance square and the radius of gyration square were calculated by varying the chain length (= 5, 10, 15, 20). The computed end-to-end distance square and the radius of gyration square were found to be in a fairly good agreement with the corresponding results from the random-flight model. Unlike earlier works, the present simulation rsesult shows that the autocorrelation function of radius of gyration square decays slower than that of the end-to-end distance square.