• 제목/요약/키워드: SPC/E model

검색결과 35건 처리시간 0.019초

Temperature Dependence on Structure and Self-Diffusion of Water: A Molecular Dynamics Simulation Study using SPC/E Model

  • Lee, Song Hi
    • Bulletin of the Korean Chemical Society
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    • 제34권12호
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    • pp.3800-3804
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    • 2013
  • In this study, molecular dynamics simulations of SPC/E (extended simple point charge) model have been carried out in the canonical NVT ensemble over the range of temperatures 300 to 550 K with and without Ewald summation. The quaternion method was used for the rotational motion of the rigid water molecule. Radial distribution functions $g_{OO}(r)$, $g_{OH}(r)$, and $g_{HH}(r)$ and self-diffusion coefficients D for SPC/E water were determined at 300-550 K and compared to experimental data. The temperature dependence on the structural and diffusion properties of SPC/E water was discussed.

Molecular Dynamics Simulation Study for Hydroxide Ion in Supercritical Water using SPC/E Water Potential

  • Lee, Song Hi
    • Bulletin of the Korean Chemical Society
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    • 제34권10호
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    • pp.2925-2930
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    • 2013
  • We present results of molecular dynamics simulations for hydroxide ion in supercritical water of densities 0.22, 0.31, 0.40, 0.48, 0.61, and 0.74 g/cc using the SPC/E water potential with Ewald summation. The limiting molar conductance of $OH^-$ ion at 673 K monotonically increases with decreasing water density. It is also found that the hydration number of water molecules in the first hydration shells around the $OH^-$ ion decreases and the potential energy per hydrated water molecule also decreases in the whole water density region with decreasing water density. Unlike the case in our previous works on LiCl, NaCl, NaBr, and CsBr [Lee at al., Chem. Phys. Lett. 1998, 293, 289-294 and J. Chem. Phys. 2000, 112, 864-869], the number of hydrated water molecules around ions and the potential energy per hydrated water molecule give the same effect to cause a monotonically increasing of the diffusion coefficient with decreasing water density in the whole water density region. The decreasing residence times are consistent with the decreasing potential energy per hydrated water molecule.

MULTI-COLOR PHOTOMETRY OF NEARBY GALAXIES

  • YANAGISAWA KENSHl;ITOH NOBUNARI;ICHIKAWA TAKASHI
    • 천문학회지
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    • 제29권spc1호
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    • pp.75-76
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    • 1996
  • We have started multi-color imaging program of nearby galaxies since last year and present preliminary result here. We selected 12 nearby galaxies classfied from E to Sab type and observed in BVRIJHK' bands. Photomtric parameters such as isophotal diameter, axial ratio, isophotal magnitude were measured and observed colors were compared with theoritical model. We find a standard evolution model agrees well with observed results.

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메타버스 직업교육훈련을 위한 NFT 기반의 Learn-and-Earn 모델 적용 방안 연구: AHP 분석을 중심으로 (A Study on the Application of NFT-Based Learn-and-Earn Models for Metaverse Vocational Training: Focused on AHP Analysis)

  • 박지섭;김헌
    • 실천공학교육논문지
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    • 제16권3_spc호
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    • pp.297-308
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    • 2024
  • 본 연구는 메타버스 직업교육훈련에서 NFT 기반 Learn-and-Earn 모델의 적용 방안을 탐색하였다. 전문가 인터뷰, 델파이 분석, AHP 분석을 통해 L&E 모델 운영, NFT 기술 적용, 수강 이력 및 과정 인증 관리, 교수 매체 저작권 관리, 플랫폼 관련 사항 등에 대한 고려 사항과 중요도를 평가하였다. 연구 결과를 바탕으로 L&E 모델 활용 시 성과 측정, 인프라 구축, 제도 정비, 윤리 이슈 대응 등의 필요성을 제언하였다.

복층터널에서 도로용 중간슬래브와 연결되는 조립식 브라켓의 구조성능에 관한 실험연구 (A Experimental Study on the Structural Performance of Precast Bracket under Precast Road Deck Slab of Double Deck Tunnel)

  • 김보연;이두성;김태균;김영진
    • 대한토목학회논문집
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    • 제37권4호
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    • pp.647-657
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    • 2017
  • 이 연구에서는 대심도 복층터널을 구성하는 중간슬래브의 하중을 터널본체에 전달하는 브라켓 구조에 관한 정 동적 거동을 조사하였다. 시공속도 향상을 위해 중간슬래브를 프리캐스트 쉴드 터널라이닝 구조체에 연결하기 위한 현장 조립형 'SPC (Steel Precast Concrete) 브라켓'을 개발하였다. 'SPC (Steel Precast Concrete) 브라켓'의 구조 성능을 평가하기 위해서 실물모형 구조실험을 수행하였으며, Contact 모델을 적용한 FEM 해석을 통해서 구조적인 안정성을 추가로 검증하였다. 정적재하실험을 수행한 결과 극한하중에 대한 브라켓의 변형이나 균열은 계측되지 않았으며, 브라켓 고정용 케미컬 앵커의 뽑힘이나 변형은 발생되지 않았다. 동적재하실험 결과 케미컬 앵커의 이상은 조사되지 않았다. FEM해석에 따른 브라켓의 거동은 정적재하실험 결과와 유사한 거동을 보여 사용성 및 구조 안정성 측면에서 문제가 없다고 판단된다.

SUNSHINE, EARTHSHINE AND CLIMATE CHANGE: II. SOLAR ORIGINS OF VARIATIONS IN THE EARTH'S ALBEDO

  • GOODE P. R.;PALLE E.;YURCHYSHYN V.;QIU J.;HICKEY J.;RODRIGUEZ P. MONTANES;CHU M.-C.;KOLBE E.;BROWN C.T.;KOONIN S.E.
    • 천문학회지
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    • 제36권spc1호
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    • pp.83-91
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    • 2003
  • There are terrestrial signatures of the solar activity cycle in ice core data (Ram & Stoltz 1999), but the variations in the sun's irradiance over the cycle seem too small to account for the signature (Lean 1997; Goode & Dziembowski 2003). Thus, one would expect that the signature must arise from an indirect effect(s) of solar activity. Such an indirect effect would be expected to manifest itself in the earth's reflectance. Further, the earth's climate depends directly on the albedo. Continuous observations of the earthshine have been carried out from Big Bear Solar Observatory since December 1998, with some more sporadic measurements made during the years 1994 and 1995. We have determined the annual albedos both from our observations and from simulations utilizing the Earth Radiation Budget Experiment (ERBE) scene model and various datasets for the cloud cover, as well as snow and ice cover. With these, we look for inter-annual and longer-term changes in the earth's total reflectance, or Bond albedo. We find that both our observations and simulations indicate that the albedo was significantly higher during 1994-1995 (activity minimum) than for the more recent period covering 1999-2001 (activity maximum). However, the sizes of the changes seem somewhat discrepant. Possible indirect solar influences on the earth's Bond albedo are discussed to emphasize that our earthshine data are already sufficiently precise to detect, if they occur, any meaningful changes in the earth's reflectance. Still greater precision will occur as we expand our single site observations to a global network.

MCV 자기구에서의 선방출 (LINE EMISSION FROM THE MAGNETOSPHERE OF MAGNETIC CATACLYSMIC VARIABLES)

  • 김용기
    • 천문학논총
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    • 제15권spc1호
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    • pp.113-118
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    • 2000
  • A magnetic cataclysmic variable has a rotating magnetic white dwarf which accretes matter from its late type companion. Kim & Beuermann (1995) presented a phenomenological model of the accretion from its surrounding structure e.g., a disk into the magnetosphere of the white dwarf, and presented results for the spin modulated X-ray spectrum and light curves. Using this model, we calculate the optical continuum and line emission which result from reprocessing of X-rays in the accretion stream within the magnetosphere. Penning (1985) suggested the observed spin-modulated radial-velocity variations might result from reprocession of X-rays in the disk. We, however, find the radiation can be originated from the magnetosphere accretion stream. We use the same geometrical model to calculate the optical and the X-ray behaviour. The results from the two wavelength bands are internally consistent. We conclude that this approach will increase the diagnostic accuracies of the results.

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계층화된 링크 - 상태 인터넷 라우팅에서 가상 링크 운용 최적화를 위한 다기준 유전자 알고리즘의 응용 (Optimal Operations of the Virtual Link System in Hierarchical Link-State Routing: A Multi-Criteria Genetic Algorithm Approach)

  • 김도훈
    • 산업공학
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    • 제16권spc호
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    • pp.14-20
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    • 2003
  • This paper presents a multi-criteria decision model and Multi-Criteria Generic Algorithm(MCGA) approach to improve backbone topology by leveraging the Virtual Link(VL) system in an hierarchical Link-State(LS) routing domain. Given that the sound backbone topology structure has a great impact on the overall routing performance in an hierarchical LS domain, the importance of this research is evident. The proposed decision model is to find an optimal configuration of VLs that properly meets two-pronged engineering goals in installing and maintaining VLs: i.e., operational costs and network reliability. The experiment results clearly indicates that it is essential to the effective operations of hierarchical LS routing domain to consider not only engineering aspects but also specific benefits from systematical layout of VLs, thereby presenting the validity of the decision model and MCGA.

EFFECT OF THE WATER-WALL INTERACTION POTENTIALS ON THE PROPERTIES OF AQUEOUS SOLUTIONS CONFINED WITHIN A UNIFORMLY CHARGED NANO-CHANNEL

  • Hoang, H.;Kang, S.;Suh, Y.K.
    • 한국전산유체공학회:학술대회논문집
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    • 한국전산유체공학회 2009년 춘계학술대회논문집
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    • pp.368-376
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    • 2009
  • Studies on the effect of the wall-ion, wall-water, water-ion and ion-ion interaction on properties of water and ions in nano-channels have been performed through the use of different kinds of ions or different models of potential energy between wall-ion or wall-water. On this paper, we address the effect of water-wall interaction potential on the properties of confined aqueous solution by using the molecular dynamics (MD) simulations. As the interaction potential energies between water and wall we employed the models of the Weeks-Chandler-Andersen (WCA) and Lennard-Jones (LJ). On the MD simulations, 680 water molecules and 20 ions are included between uniformly charged plates that are separated by 2.6 nm. The water molecules are modeled by using the rigid SPC/E model (simple point charge/Extended) and the ions by the charged Lennard-Jones particle model. We compared the results obtained by using WCA potential with those by LJ potential. We also compared the results (e.g. ion density and electro-static potential distributions) in each of the above cases with those provided by solving the Poisson-Boltzmann equation.

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