• Title/Summary/Keyword: Molecular Simulation

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Theoreitica1 analysis of plasma processes in discharge excited KrF laser (방전어기 KrF 레이저의 프라즈마 프로세서 해석)

  • Choi, Boo-Yeon;Lee, Choo-His
    • Proceedings of the KIEE Conference
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    • 1989.11a
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    • pp.505-508
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    • 1989
  • A computer simulation code of UV preionized discharge KrF laser is developed, including time dependent circuit equations, boltzmann equations, and plasma kinetic equations for various atomic and molecular species. Rate constants for electron collision processes are calculated with a boltzmann equations as a function of E/N. In this study, we studied mainly the $KrF^*$ formation process, relaxation process, and the 248nm absorption process as a function of charging voltage.

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Atomistic Study of Metal Cluster Deposition and Nanowires (금속 덩어리 증착 및 금속 나노와이어에 관한 원자단위 이론 연구)

  • 강정원;이강환;황호정
    • Proceedings of the IEEK Conference
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    • 2001.06b
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    • pp.21-24
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    • 2001
  • We studied aluminum cluster deposition using molecular dynamics simulation. We investigated the variations of the cluster momentum and the impulse force during collisions, and found that the close-packed cluster impact has some of properties of the single particle collision and the linear chain collisions. We also simulated the series of energetic cluster deposition with energy Per atom. When energy Per atom in cluster has some eV rather than very low, the intermixing occurred easily in growth film and we can obtain a good film without subsequent annealing process.

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Free molecule transmission probability of a conical tube with wall sorption

  • 인상렬
    • Journal of Korean Vacuum Science & Technology
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    • v.2 no.1
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    • pp.1-8
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    • 1998
  • The uniform distributed pumping model is used to derive analytic expressions of the pressure profile for the molecular flow regime in linearly tapered or flared(conical or pyramidal) tubes with wall sorption. The concept of transmission conductance for sticky tubes of arbitrary shape is newly introduced to calculate the transmission probability using the pressure profile. The transmission probability obtained analytically for a conical sticky tube is compared with that from the Monte Carlo simulation.

Bayesian Estimation of State-Space Model Using the Hybrid Monte Carlo within Gibbs Sampler

  • Park, Ilsu
    • Communications for Statistical Applications and Methods
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    • v.10 no.1
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    • pp.203-210
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    • 2003
  • In a standard Metropolis-type Monte Carlo simulation, the proposal distribution cannot be easily adapted to "local dynamics" of the target distribution. To overcome some of these difficulties, Duane et al. (1987) introduced the method of hybrid Monte Carlo(HMC) which combines the basic idea of molecular dynamics and the Metropolis acceptance-rejection rule to produce Monte Carlo samples from a given target distribution. In this paper, using the HMC within Gibbs sampler, an asymptotical estimate of the smoothing mean and a general solution to state space modeling in Bayesian framework is obtaineds obtained.

탄소 나노튜브의 나노 모터 응용 해석

  • Lee Jun-Ha
    • Proceedings of the Korean Society Of Semiconductor Equipment Technology
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    • 2006.05a
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    • pp.105-108
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    • 2006
  • We investigated the fluidic gas-driven carbon-nanotube motor based on multi-wall carbon nanotubes and fluidic gas flow. Since the origination of the torque was the friction between the carbon nanotube surface and the fluidic gases, the density and the flow rate of the working gas or liquid were very important for the carbon nanotube motor. Molecular simulation results showed that multi-wall carbon nanotubes with very low rotating energy barriers could be effectively used for fluidic gas-driven carbon-nanotube motors.

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MGrid Portal : A Molecular Simulation Grid Portal (MGrid Portal : 분자 시뮬레이션 그리드 포탈)

  • 이종현;김동욱;이건영;정갑주;황선태;박형우
    • Proceedings of the Korean Information Science Society Conference
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    • 2004.04a
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    • pp.457-459
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    • 2004
  • 그리드 컴퓨팅은 다양한 이기종 분산 컴퓨팅 환경에서 다양한 소프트웨어들에 대한 설치, 운영, 업그레이드, 유지보수 등이 요구된다. 이러한 환경에서 응용 소프트웨어(특히, 레가시 소프트웨어) 지원은 매우 어려운 작업이다. 웹 포탈 기술은 이러한 문제에 대한 효과적 대안이다. 그러나 웹 포털의 경우 다양한 사용자 인터페이스 제공이 난해하여 긴밀한 사용자와 컴퓨터간 상호작용이 요구되는 응용과학 분야 연구에 적용이 어렵다. MGrid 포탈은 BT/NT분야에서 광범위하게 사용되는 연구기법인 분자 시뮬레이션을 지원하도록 설계된 그리드 포탈 시스템으로 분자 시뮬레이션 작업들에 대한 상세한 모니터링 및 통제 기능을 지원하도록 설계되어 있다.

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Computer Simulation of Angiotensin II Binding to Its Receptor for de novo Lead Search

  • Kim, Dooil;Youngdo Won
    • Proceedings of the Korean Biophysical Society Conference
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    • 1996.07a
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    • pp.23-23
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    • 1996
  • A working molecular model of the angiotensin II type 1 receptor is built based on the seven transmembrane helix structure of the recently refined bacteriorhodopsin atomic coordinates. A multiple copy simultaneous search (MCSS) method is used to search the pharmacophore of angiotensin on the surface of the receptor. Multiple copies of amino acid fragments and organic functional groups are scattered around the possible binding site and the time dependent. (omitted)

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