• Proceedings of the KSME Conference
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• 2004.04a
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• pp.1880-1884
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• 2004

To analyze the fluid flow and thermal characteristics in a nanoscale system, the planar Poiseuille flow of a Lennar-Jones liquid through parallel plates formed by fixed atoms is studied using nonequilibrium molecular dynamics simulations. The role of important simulation parameters such as the channel width, the magnitude of external field, the temperatures of the top and bottom plates, and the interaction potential parameter between fluid and wall atoms, which affect flow patterns and heat transfer rate inside the channel, are investigated. Under the various simulation conditions, interesting phenomena deviated from the continuum predictions have found.

• Journal of the Computational Structural Engineering Institute of Korea
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• v.29 no.6
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• pp.577-582
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• 2016

In this study, a multiscale method for solving a thermoelasticity problem for interphase in the polymeric nanocomposites is developed. Molecular dynamics simulation and finite element analysis were numerically combined to describe the geometrical boundaries and the local mechanical response of the interfacial region where the polymer networks were highly interacted with the nanoparticle surface. Also, the micrmechanical thermoelasticity equations were applied to the obtained equivalent continuum unit to compute the growth of interphase thickness according to the size of nanoparticles, as well as the thermal phase transition behavior at a wide range of temperatures. Accordingly, the equivalent continuum model obtained from the multiscale analysis provides a meaningful description of the thermoelastic behavior of interphase as well as its nanoparticle size effect on thermoelasticity at both below and above the glass transition temperature.

• Membrane Journal
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• v.30 no.4
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• pp.242-251
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• 2020

Computer simulation tools mainly used for polymer materials and polymeric membranes are divided into various fields depending on the size of the object to be simulated and the time to be simulated. The computer simulations introduced in this review are classified into three categories: Quantum mechanics (QM), molecular dynamics (MD), and mesoscale modeling, which are mainly used in computational material chemistry. The computer simulation used in polymer research has different research target for each kind of computational simulation. Quantum mechanics deals with microscopic phenomena such as molecules, atoms, and electrons to study small-sized phenomena, molecular dynamics calculates the movement of atoms and molecules calculated by Newton's equation of motion when a potential or force of is given, and mesoscale simulation is a study to determine macroscopically by reducing the computation time with large molecules by forming beads by grouping atoms together. In this review, various computer simulation programs mainly used for polymers and polymeric membranes divided into the three types classified above will be introduced according to each feature and field of use.

• Proceedings of the KSME Conference
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• 2005.11a
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• pp.14.2-14.2
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• 2005

• Proceedings of the Computational Structural Engineering Institute Conference
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• 2009.04a
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• pp.247-250
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• 2009

본 연구에서는 반복하중을 받는 구리 나노와이어에서 나타나는 초탄성 거동을 분자동역학 전산모사를 통해 해석하였다. 나노스케일에서는 표면적 대 부피비가 매우 크기 때문에 표면효과가 지배적으로 나타난다. 이로 인해 벌크상태에서는 보이지 않던 새로운 성질들이 나노크기에서 나타나는데, 이러한 효과로 인해 나노와이어의 경우에는 초탄성 거동을 보인다. 초탄성 거동은 나노와이어의 결정학적 방향의 재배열에 의한 것으로써, 하중을 받는 동안 나노와이어의 결정 구조는 변하지 않으며, 쌍정의 발생 및 쌍정계면의 전파에 의해 결정학적 방향이 재배열된다. 재배열에 의해 부분적으로 변형되었던 나노와이어는 하중을 제거하거나 하중의 방향이 바뀜에 따라 원래의 상태를 회복하는 거동을 보이게 된다. 본 연구에서는 분자 동역학 전산 모사를 통해 <100>/{100} 구리 나노와이어가 반복적인 압축-인장 거동 하에서 초탄성을 보이게 됨을 확인하였으며, 반복 하중 싸이클을 증가시키는 전산모사를 통해 나노와이어의 초탄성이 영구적으로 유지됨을 확인하였다.

• Journal of the Korean Crystal Growth and Crystal Technology
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• v.15 no.4
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• pp.162-167
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• 2005

As the properties of porous materials during the drying process relate to the atomistic defects of heterogeneous materials such as dislocation, grain, grain boundary, pore, etc., the knowledge of nano-scale analysis is needed in order to accurately analyze the drying process for porous materials. In this study, the atomic behavior of porous materials Is statically predicted by using the molecular dynamics simulation and the nano-scale material properties are computed. The elastic modulus, thermal expansion coefficient, and volumetric heat capacity numerically found from the molecular dynamics simulation are compared with those of experiment and theory and proved the accuracy.

• Journal of the Korean GEO-environmental Society
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• v.13 no.12
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• pp.27-33
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• 2012

The purpose of this study is to evaluate the field applicability of Quantum Stick in scale deposit prevention for subway tunnels in Seoul. This technology was installed into drainpipes and its performance was monitored through occasional site visits. SEM and EDS were also performed on scale collected from these drain pipes. Results showed a decrease in scale deposits due to Quantum Stick treatment. In the field test, the device was found to be effective in preventing scale formation in new pipes as well as reducing existing scale in previously installed pipes. However, further investigations are necessary to account for various environmental conditions. In conclusion, the results indicate that molecular Vibration technology is effective in suppressing scale formation.

• Proceedings of the Korean Society of Precision Engineering Conference
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• 2004.05a
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• pp.67-67
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• 2004

다공성 물질을 건조하거나 습한 환경에 노출시키면 열과 수분이 외부로 전달된다. 열 및 수분 전달로 인한 은도 및 습도의 변화는 물질 체적을 변화시켜 습열 응력을 유발시킨다 즉 다공성 제품의 품질은 외양뿐만 아니라 건조 공정 시의 온도, 수분함유량, 응력, 변형률 등의 공정변수에 크게 영향을 받는다. 최근까지도 다공성 물질의 생산 공정은 다수의 공정변수를 갖는 복합공정이기 때문에 이들의 영향을 정량적으로 평가하는 것은 매우 까다로워 현장 경험에 기초한 기술자의 노하우에 의존해 왔다.(중략)

• Proceedings of the Computational Structural Engineering Institute Conference
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• 2011.04a
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• pp.253-256
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• 2011

본 논문에서는 표면효과와 비선형 탄성효과를 고려한 FCC 나노박막의 순차적 멀티스케일 해석 모델을 제시한다. 표면에서의 구성방정식은 표면응력과 표면탄성계수를 이용하여 선형으로 표시되며, 표면효과를 나타내기 위한 표면물성들은 EAM 포텐셜을 이용한 원자적 계산 방법으로 계산된다. 두께가 얇은 나노박막은 표면응력으로 인하여 면내 방향으로 수축 또는 인장의 변형이 발생하게 된다. 나노박막의 평형상태에서의 변형율은 두께가 얇은 박막의 경우 재료가 선형 탄성 영역을 벗어나는 값을 가지는 경우가 많으므로 나노박막의 해석시 벌크 영역의 비선형 탄성 효과를 고려해야 한다. 이러한 비선형 탄성 효과를 고려하기 위해 본 연구에서는 FCC 구조를 가지는 금속의 비선형 탄성 모델을 제시하고, EAM 포텐셜로 계산된 응력과 탄성 계수를 이용하여 매칭 기법을 통하여 비선형 탄성 모델의 계수들을 결정한다. 또한 Cauchy-Born Rule 모델과 분자동역학 전산모사를 통하여 본 연구에서 제안된 비선형 탄성 모델에 대한 검증을 수행한다.

• Proceedings of the KSME Conference
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• 2004.04a
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• pp.547-550
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• 2004

We present a multiscale scheme which describes the dynamic pictures of atoms in the multiple length-scale systems. Large-scale atomic systems are reduced to coarse grained system by the quasicontinuum, of which the dynamic pathways are rendered by the action-derived molecular dynamics proved effective for multiple time-scale problems such as rare events. Adatom diffusions on the metal (001) surface are selected for our numerical examples. The energy barriers of the diffusions and the real dynamic trajectories of the adatoms are calculated.