• Title/Summary/Keyword: 분자동역학 해석

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Characteristics of Kinetic Energy Transfer in Collisions Between Fragile Nanoparticle and Rigid Particle on Surface (승화성 나노 탄환입자와 표면위의 나노 고체입자의 충돌에서의 운동에너지 전달 특성)

  • Choi, Min Seok;Lee, Jin Won
    • Transactions of the Korean Society of Mechanical Engineers B
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    • v.38 no.7
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    • pp.595-600
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    • 2014
  • The characteristics of kinetic energy transfer during a collision between a rigid target particle on a surface and a fragile bullet particle moving at a high velocity were analyzed using molecular dynamics simulation. Bullet particles made of $CO_2$ were considered and their size, temperature, and velocity were varied over a wide range. The fraction of kinetic energy transferred from the bullet particle to the target particle was almost independent of the former's size or velocity; however, it was sensitively dependent on its temperature, which can be attributed to the change in the bullet rigidity with temperature. This fraction was nearly twice as high for $CO_2$ bullets as for Ar bullets. This result explains the reason for the more superior cleaning performance of $CO_2$ bullets than Ar bullets with regard to contaminants in the 10 nm size range.

Mode II and Mixed Mode Fracture of Single Layer Graphene Sheet (단층 그래핀시트의 모드 II 및 혼합모드 파괴)

  • Nguyen, Minh-Ky;Yum, Young-Jin
    • Transactions of the Korean Society of Mechanical Engineers A
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    • v.38 no.2
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    • pp.105-113
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    • 2014
  • The mode II fracture behavior of a single-layer graphene sheet (SLGS) containing a center crack was characterized with the results of an atomistic simulation and an analytical model. The fracture of zigzag graphene models was analyzed with molecular dynamics and the mode II fracture toughness was found to be $2.04MPa{\sqrt{m}}$. The in-plane shear fracture of a cellular material was analyzed theoretically for deriving the $K_{IIc}$ of SLGS, and FEM results were obtained. Mixed-mode fracture of SLGS was studied for various mode I and mode II ratios. The mixed-mode fracture criterion was determined, and the obtained fracture envelope was in good agreement with that of another study.

Molecular Dynamic Simulation of Nano Indentation and Phase Transformation (분자동역학을 이용한 나노 인덴테이션과 상변화 해석 연구)

  • 김동언;손영기;임성한;오수익
    • Proceedings of the Korean Society for Technology of Plasticity Conference
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    • 2003.10a
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    • pp.339-346
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    • 2003
  • Molecular dynamic simulations of nano indentation on single-crystal silicon (100) surface were performed using diamond indentor. Silicon substrate and diamond indentor were modeled diamond structure with Tersoff potential model. Phase transformation of silicon, incipient plastic deformation, change of incident temperature distribution are investigated through the change of potential energy distribution, displacement-load diagram, the change of kinetic energy distribution and displacements of silicon atoms. Phase transformation is highly localized and consists of a high-density region surrounding the tip. Axial load linearly increased according to the indenting depth. Number of atoms with high kinetic energy increased at the interface between substrate and indentor tip.

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Structural Phase Transformations in Semiconductor Material Induced by Nanoindentation (나노압입에 의한 반도체 소재의 구조상전이 해석)

  • Kim, D.E.;Oh, S.I.
    • Proceedings of the Korean Society for Technology of Plasticity Conference
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    • 2006.05a
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    • pp.77-80
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    • 2006
  • Structural phase transformations of silicon during nanoindentation were investigated in detail at the atomic level. The molecular dynamics simulations of nanoindentation on the (100), (110) and (111) surface of single crystalline silicon were simulated, and this supported the theoretical prediction of the anisotropic behavior of structural phase transformations. Simulations showed that microscopic aspects of phase transformation varied according to the crystallographic orientation of the contact surface and were directly linked to the slip system.

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Calculation of granular flow with DEM(Discrete Element Method) (DEM(Discrete Element Method)를 사용한 분체 유동해석)

  • Choi J. W.;Sah J. Y.
    • 한국전산유체공학회:학술대회논문집
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    • 1998.11a
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    • pp.197-203
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    • 1998
  • The discrete element method is a numerical model capable of describing the mechanical behaviour of assemblies of discs and spheres. The method is based on the use of an explicit numerical scheme in which the interaction of the particles is monitored contact by contact and the motion of the particles modelled particle by particle. In this paper, A two-dimensional model for computing contacts and motions of granular particles of unform, inelasticity is presented. And, code is developed. The primary aim of this paper is to approv computational result of continuum alaysis which is on processing. The end of this paper, that code is tested with several examples.

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분자동역학을 이용한 다공성 물질 건조공정 멀티스케일 시뮬레이션(1부 : 균질화법 해석)

  • 금영탁;오진원;백성민
    • 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)

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Dynamic Analysis of Spatial Multiscale Models (공간적 멀티스케일 모델의 동적 해석)

  • Kim, Sung-Youb;Park, Jong-Youn;Cho, Young-Sam;Jun, Suk-Ky;Im, Se-Young
    • 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.

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A Study of Surface Stress Effects on Equilibrium States of thin Nanofilm (나노박막의 표면응력에 의한 평형상태에 대한 연구)

  • Kim, Won-Bae;Cho, Maeng-Hyo
    • Journal of the Computational Structural Engineering Institute of Korea
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    • v.22 no.4
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    • pp.331-334
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    • 2009
  • In this paper, we present a surface relaxation model in atomistic calculations for thin nanofilms. This surface relaxation model is very simple model which have only two degrees of freedoms to determine the atomic positions of nanofilms. Whereas in conventional molecular statics simulations, the same number of degrees of freedoms at all atom positions are used as unknown variables. In order to prove the reliability of the presented model, we present the results of self-equilibrium strain calculations with the surface parameters obtained from this model.

초고속 터보 분자펌프의 자기부상 회전 특성 해석

  • No, Seung-Guk;Gyeong, Jin-Ho;Park, Yong-Tae;Go, Deuk-Yong
    • Proceedings of the Korean Vacuum Society Conference
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    • 2012.08a
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    • pp.97-97
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    • 2012
  • 반도체 및 디스플레이 공정등에서 고진공 및 급 배기 환경을 제공하기 위하여 사용되는 터보분자펌프 (Turbomolecular Pump, TMP)는 다층의 회전깃을 갖는 로터를 회전시켜 분자를 배출시키는 방식을 사용하는 진공펌프이다. 또한 최근에는 디스플레이 및 반도체 공정에서 높은 진공도뿐만 아니라, 높은 배기속도를 요구하는 추세에 따라, 터보 펌프와 드래그 펌프부분을 동시에 가지고 있어 상대적으로 작동 진공도 영역이 넓은 복합 분자펌프(Compound Turbomolecular Pump, CMP)의 활용도가 넓어지고 있다. 이러한 분자펌프가 장시간의 고속회전에 적합하고, 베어링에서의 오염을 없앨 수 있는 비접촉 방식인 자기부상 방식이 주로 적용된다. 자기베어링 시스템은 하드웨어와 소프트웨어로 나누어질 수 있는데, 하드웨어는 회전하게 되는 블레이드 로터 및 자기베어링 로터, 모터 로터 등이 포함된 축과 고정되어 있는 자기베어링 코어와 코일, 변위센서 등의 펌프 하우징 부분, 또한 이를 제어하기 위한 전력 증폭 시스템 등의 기전적인 요소들이 이루어져 있다. 소프트웨어라 할 수 있는 제어시스템에 있어서 자기 베어링이 불안정한 특성을 갖는 개루프계를 갖고 있으므로 안정화를 위한 능동제어 시스템이 필수적이며 진동제어 등의 기능을 갖도록 적용된다. 따라서 이러한 복합분자펌프의 성능은 이러한 시스템을 구성하는 개별 요소의 성능과 이를 통합한 제어시스템의 성능이 결정한다고 할 수 있다. 본 논문에서는 현재 개발중인 2,500 l/s급의 자기부상형 고진공 복합분자펌프의 시작품에 대하여 고속회전의 안정성에 대한 연구를 수행한 내용을 보고하고 있다. 디지털 제어시스템을 적용한 시작품의 최대 26,000 rpm까지의 고속회전시의 회전 응답 및 진동 특성을 측정 분석하였으며, 로터의 고유진동수 및 진동 모우드를 분석하였다. 또한 연속 작동시의 발열특성과 각 부분의 온도와 회전 안정성과의 관계를 평가하였다.

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Analysis of Single-Walled Carbon Nanotube under Compression using Elastic Beam Model (탄성 보 모델을 이용한 탄소나노튜브의 압축거동해석)

  • Park, No-Jung;Chun, Yun-Hee;Park, Jae-Gyun
    • Journal of the Computational Structural Engineering Institute of Korea
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    • v.23 no.5
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    • pp.567-575
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    • 2010
  • The mechanical properties of Carbon nanotube is superior such that it can be used in many areas of engineering field in the future, though the analysis of the mechanical behavior of nanotube is expensive due to its small size and uniqueness when the molecular dynamics or a generalized function theory is applied. To overcome these disadvantages, the force field between Carbon atoms can be substituted by structural members. In this study, main forces between atoms in Carbon nanotube are described by 0.1 nanometer length circular beams and linear behaviors under compression are investigated. The linear behavior is in good agreement with results by other methods. This method can be used in nonlinear analysis of nanotube when the beam elements are properly configured.