• Title/Summary/Keyword: Molecular Simulation

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Preliminary Molecular Dynamics Simulations of the OSS2 Model for the Solvated Proton in Water

  • Lee, Song Hui
    • Bulletin of the Korean Chemical Society
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    • v.22 no.8
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    • pp.847-849
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    • 2001

  • The OSS2(Ojame-Shavitt-Singer 2)[L. Ojame et al., J. Chem. Phys. 109, 5547 (1998)] model as a dissociable water model is examined in order to study the dynamics of H+ in water. MD simulations for 216 water system, 215 water + H+ ion system, and 215 water + OH- ion system using the OSS2 model at 298.15 K with the use of Ewald summation are carried out. The calculated O-H radial distribution functions for these systems are essentially the same and are in very good agreement with that obtained by Ojame.

  • https://doi.org/10.5012/bkcs.2001.22.8.847 인용 PDF

Monte Carlo 모사, 그리고 분자동역학

  • 유동훈;이진호
    • Journal of the KSME
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    • v.44 no.3
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    • pp.55-63
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    • 2004

  • 이 글에서는 마이크로와 나노스케일의 해석에 사용하는 수치모사 방법인 직접모사 몬테 카를로 (Direct Simulation Monte Carlo : DSMC)방법과 분자동역학(Molecular Dynamics: MD)과이 관계에 대하여 설명한다.

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