• Title/Summary/Keyword: Molecular Dynamics.

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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

Melting Point of Amorphous Copper Phase on Crystalline Silicon Solar Cells During Cold Spray using Molecular Dynamics Calculations (분자 동역학 계산을 통한 결정질 실리콘 태양전지 기판에 콜드 스프레이 전극 형성 시 발생되는 비정질 구리상에 대한 용융 온도 변화 연구)

  • Kim, Soo Min;Kang, Byungjun;Jeong, Sujeong;Kang, Yoonmook;Lee, Hae-seok;Kim, Donghwan
    • Current Photovoltaic Research
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    • v.3 no.2
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    • pp.61-64
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    • 2015

  • In solar industry, numerous researchers reported about cold spray method among various electrode formation technic, but there are no known a bonding mechanism of metal powder. In this study, a cross-section of copper electrode formed by cold spray method was observed and heterogeneous phase between silicon substrate and copper electrode was analyzed using morphology observation technic. SEM and TEM analysis were performed to analyze a crystallinity and distribution shape of heterogeneous copper phase. Molecular dynamics simulation was performed to calculate glass transition temperature of copper metal. In the result, amorphous copper phase was observed near interface between silicon substrate and metal electrode. The results of the molecular dynamics simulation show that an amorphous copper phase could be formed at a temperature below the melting point of copper because cold spraying resulted in a lower glass transition temperature.

  • https://doi.org/10.21218/CPR.2015.3.2.061 인용 PDF