• Title/Summary/Keyword: Molecular Simulation

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Development of Multiscale Simulation Technique for Multiphase Fluid System (다상 유체 시스템의 다중 스케일 시뮬레이션 기법에 관한 연구)

  • Han, Min-Sub
    • Transactions of the Korean Society of Mechanical Engineers B
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    • v.34 no.6
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    • pp.569-577
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    • 2010
  • A multiscale particle simulation technique that can be applied to a multiphase fluid system has been developed. In the boundary region where the macroscopic- and microscopic-scale models overlap each other, three distinctive features are introduced in the simulation. First, a wall is set up between the gas and liquid phases to separate them and match the phases respectively to the macroscopic conditions stably. Secondly, the interfacial profile is obtained near the matching region and the wall translates and rotates to accommodate the change in the liquid-vapor interfacial position in the molecular model. The contact angle thus obtained can be sent to the macroscopic model. Finally, a state of mass and temperature in the region is maintained by inserting and deleting the particles. Good matching results are observed in the cases of the complete and partial wetting fluid systems.

A molecular dynamics simulation on the defect structure in silicon under indentation (분자동력학 해석을 이용한 인덴테이션시 실리콘 내부의 결함구조에 관한 연구)

  • Trandinh, Long;Ryu, Yong-Moon;Kang, Woo-Jong;Cheon, Seong-Sik
    • Composites Research
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    • v.24 no.2
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    • pp.9-13
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    • 2011
  • ,In this paper, the symmetric axis parameter method, which was proposed to identify defects, dislocations and stacking fault, with perfect structures in the zinc-blende materials, was introduced as a way to distinguish between elastic and plastic deformation. LAMMPS, a molecular dynamics programme of Sandia National Laboratories, was used to perform nanoindentation simulation on silicon, a zinc-blende material. Defects in silicon (111) under spherical indentation showed the threefold pattern and the slip system in the form of ring crack. Also simulation results show good agreement with experimental results and existing theoretical analyses.