• 제목/요약/키워드: Molecular Simulation

검색결과 840건 처리시간 0.042초

컴퓨터 시뮬레이션을 터보 분자 펌프 동작 특성 해석 (Characterization of turbo molecular pump design by a computational simulation)

  • 주정훈
    • 한국표면공학회:학술대회논문집
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    • 한국표면공학회 2015년도 춘계학술대회 논문집
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    • pp.83-83
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    • 2015
  • 터보 분자 펌프는 수 만 rpm의 고속으로 회전하여 분자 유동 영역에서 효율적으로 기체를 배기하는 특성을 가지고 있지만 실제 플라즈마 공정에서는 챔버의 압력이 수 mTorr이상이므로 점성 유동 영역이나 전이 유동 영역에 해당한다. 따라서 터보 분자 펌프의 rotor, blade, stator등의 설계가 점성 유동 영역에서 반응성 가스 및 플라즈마 특성에 의해서 어떤 영향을 받는지 수치 모델을 통하여 해석을 시도하였다.

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Self-Assembly of Triblock Copolymers in Melts and Solutions

  • Kim, Seung-Hyun;Jo, Won-Ho
    • Macromolecular Research
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    • 제9권4호
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    • pp.185-196
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    • 2001
  • The self-assembly of block copolymers can lead to a variety of ordered structures on a nanometer scale. In this article, the self-assembling behaviors of triblock copolymers in the melt and the selective solvent are described with the results obtained from the computer simulations. With the advances of computing power, computer simulations using molecular dynamics and Monte Carlo techniques make it possible to study very complicated phenomena observed in the self-assembly of triblock copolymer. 13king full advantage of the computer simulation based on well-defined model, the effects of various structural and thermodynamic parameters such as the copolymer composition, the block sequence, the pairwise interaction energies, and temperature on the self-assembly are discussed in some detail. Some simulation results are compared with experimental ones End analyzed by comparing them with the theoretical treatment.

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전위 및 공공을 고려한 고변형률 변형에 대한 재료 시뮬레이션 (A Material Simulation of High-Strain-Rate Deformation with Dislocations and Vacancies)

  • 최덕기;유한규
    • 대한기계학회논문집A
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    • 제28권9호
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    • pp.1306-1313
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    • 2004
  • This paper addresses a theoretical approach to calculate the amount of the stored energy during high strain-rate deformations using atomistic level simulation. The dynamic behavior of materials at high strain-rate deformation are of great interest. At high strain-rates deformations, materials generate heat due to plastic work and the temperature rise can be significant, affecting various properties of the material. It is well known that a small percent of the energy input is stored in the material, and most of input energy is converted into heat. However, microscopic analysis has not been completed without construction of a material model, which can simulate the movement of dislocations and vacancies. A major cause of the temperature rise within materials is traditionally credited to dislocations, vacancies and other defects. In this study, an atomistic material model for FCC such as copper is used to calculate the stored energy.

Atomistic simulation and investigation of nanoindentation, contact pressure and nanohardness

  • Chen, Chuin-Shan;Wang, Chien-Kai;Chang, Shu-Wei
    • Interaction and multiscale mechanics
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    • 제1권4호
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    • pp.411-422
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    • 2008
  • Atomistic simulation of nanoindentation with spherical indenters was carried out to study dislocation structures, mean contact pressure, and nanohardness of Au and Al thin films. Slip vectors and atomic stresses were used to characterize the dislocation processes. Two different characteristics were found in the induced dislocation structures: wide-spread slip activities in Al, and confined and intact structures in Au. For both samples, the mean contact pressure varied significantly during the early stages of indentation but reached a steady value soon after the first apparent load drop. This indicates that the nanohardness of Al and Au is not affected by the indentation depth for spherical indenters, even at the atomistic scale.

탄소 나노튜브 내부에 삽입된 칼륨 구조 (Structural Phases of Potassium Intercalated into Carbon Nanotubes)

  • 변기량;강정원;송기오;최원영;황호정
    • 한국전기전자재료학회논문지
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    • 제17권3호
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    • pp.249-258
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    • 2004
  • We investigated structural phases of potassium intercalated into carbon nanotubes using a structural optimization process applied to atomistic simulation methods. As the radius of carbon nanotubes increased, structures were found in various phases from an atomistic strand to multishell packs composed of coaxial cylindrical shells and in helical, layed, and crystalline structures. Numbers of helical atom rows composed of coaxial tubes and orthogonal vectors of a circular rolling of a triangular network could explain multishell phases of potassium in carbon nanotubes.

Styren과 acrylonitrile의 과상 공중합을 위한 회분식 반응기의 모델링 및 모사 (Modeling and simulation of a batch reactor for bulk copolymerization of styrene and acrylonitirle)

  • 유기윤;황우현;백종은;이현구
    • 제어로봇시스템학회:학술대회논문집
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    • 제어로봇시스템학회 1994년도 Proceedings of the Korea Automatic Control Conference, 9th (KACC) ; Taejeon, Korea; 17-20 Oct. 1994
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    • pp.207-212
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    • 1994
  • A mathematical model is developed for a batch reactor in which the free radical bulk copolymerization of styrene and acrylonitrile takes place. In this model, we introduce the free volume theory to quantify the diffusion controlled termination and propagation reactions, and develop a model for the chain length dependent termination reaction in the context of the pseudo kinetic rate constant method(PKRCM). The simulation results from this model are found to be in good agreement with experimental data under different copolymerization conditions. The present model can predict both the copolymer composition and the number and weight average molecular weights. These kinetic approaches provide greater insight into the performance of the batch reactor used for the free radical bulk copolymerization of styrene and acrylonitirle.

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$(Ba, Sr)TiO_3$계 PTCR 세라믹스의 입계산화에 대한 $\mu-AES$ 분석 및 $DV-X\alpha$ 궤도에너지 계산모사 (Analysis of Grain Boundary Oxidation in $(Ba, Sr)TiO_3$-based PTCR Ceramics by $\mu-AES$ and $DV-X\alpha$ Energy Simulation)

  • 김명철;강영석;허수형;박순자
    • 한국세라믹학회지
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    • 제31권6호
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    • pp.587-594
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    • 1994
  • (Ba, Sr)TiO3-based PTCR ceramics were sintered and cooled down with various cooling conditions in the air. AES was applied to investigate the composition change in the grain boundary and bulk area of oxidatively cooled samples. Ba component was deficit in grain boundary region, while oxygen was abundant than bulk region. The discrete changes of oxygen binding energies were confirmed in the grain boundary region of the heavily oxidized samples. It was supposed that the large binding energy shift resulted from the oxidation of the segregated Mn in grain boundary region and this idea was supported by the DV-X$\alpha$ molecular energy simulation.

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Computer Simulations of two kinds of Polydisperse Hard-Sphere Systems; Atomic Systems and Colloidal Suspensions

  • Shimura Tsutomu;Yamazaki Hiroyuki;Terada Yayoi;Tokuyama Michio
    • 한국전산유체공학회:학술대회논문집
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    • 한국전산유체공학회 2003년도 The Fifth Asian Computational Fluid Dynamics Conference
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    • pp.21-22
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    • 2003
  • We perform two kinds of computer simulations on polydisperse hard-sphere systems; a molecular-dynamics simulation on atomic systems and a Brownian-dynamics simulation on colloidal suspensions. Analyses of the mean square displacement, the radial distribution function, and the pressure suggest that there exist three phase regions, a liquid phase region, a metastable phase region, and a crystal phase region, where the freezing and melting points are shifted to the values higher than in monodisperse case. It is also shown that the long-time behavior of colloidal suspensions is exactly the same as that of atomic systems.

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사출성형 제품의 지식형 설계시스템 연구 (Knowledge-based synthesis system for injection molding)

  • 김상국
    • 제어로봇시스템학회:학술대회논문집
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    • 제어로봇시스템학회 1986년도 한국자동제어학술회의논문집; 한국과학기술대학, 충남; 17-18 Oct. 1986
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    • pp.431-436
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    • 1986
  • The design and manufacture of injection molded polymeic parts with desired mechanical properties is a costly process dominated by empiricism, including the modification of actual tooling. This paper presents an interactive computer-based design system for injection molded plastic parts. This knowledge-based synthesis system provides a rational design strategy for injection molding and molded parts. It synergistically combines a rule-based expert system for hurestic knowledge with analytical process simulation programs. The theremomechanical properties of a molded part such as the effect of molecular orientation and weldline strength are predicted by the analysis programs; while the expert system interprets the analytical results from the process simulation, evaluates the design, and generates recommendations for optimal design alternatives. The heuristic knowledge of injection molding is formalized as production rules of the expert consultation system.

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온도변화에 따른 탄소 나노튜브의 분자 동역학 시뮬레이션 (Molecular Dynamic Simulation of The Temperature-Dependent Single Wall Carbon Nanotube)

  • 문원하;강정원;이영직;박수현;황호정
    • 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.

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