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Developing a Molecular Dynamics Simulation Software for Modeling of Nano-Contact Processes (CEDRA Molecular Dynamics Software )

Taheri, Alireza | 2011

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  1. Type of Document: M.Sc. Thesis
  2. Language: Farsi
  3. Document No: 42290 (08)
  4. University: Sharif University of Technology
  5. Department: Mechanical Engineering
  6. Advisor(s): Meghdari, Ali; Mahboobi, Hanif
  7. Abstract:
  8. Molecular Dynamics as a powerful method in the field of Nano-simulation has been widely used in recent years. Different contact processes such as Nano-manipulation, AFM Imaging, and Nano-indentation can be simulated using this method. There have been numerous researches done on calculating techniques of simulation of different phenomena in Nano-technology. Specifically, friction and Nano-indentation which are parts of Nano-contact processes have been simulated by different investigators. However, on some other parts, e.g. Nano-manipulation and AFM Imaging, there are few studies done up to now. Thus, a simulation and computational software seems necessary in this field. The main goal of this project is developing multi-purpose Molecular Dynamics simulation software with user friendly environment which keeps users away from complicated codes. CEDRA Molecular Dynamics Software has different forms which enable simulation of metal particles with various geometries, producing cell membranes and Carbon Nano tubes (CNT) with arbitrary orientations and dimensions. It also let users use .psf files in order to simulate bio-molecules such as proteins. The developed software took advantages of LAMMPS and VMD for designing different geometries and the simulation is done through LAMMPS. It is important that users do not need to know anything about those 2 softwares. In fact, familiarity with fundamentals of Molecular Dynamics is sufficient for using CEDRA MD Software
  9. Keywords:
  10. Nanomanipulation ; Molecular Dynamics ; Contact Processes ; Atomic Force Microscopy (AFM)Imaging ; Nanoindentation

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