Praktikum 4 18122014
Praktikum 4 18122014
Praktikum 4 18122014
Materialwissenschaft
WS 2014-2015
Diplom Werkstoffwissenschaft + andere Interessenten
ORT: SCH/A316/H
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Institute for Materials Science, Chair of Materials Science and Nanotechnology
Topic:
Molecular Dynamics Simulations
Institute for Materials Science, Chair of Materials Science and Nanotechnology
Outline:
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Institute for Materials Science, Chair of Materials Science and Nanotechnology
Part I:
Molecular Dynamics
and LAMMPS code
Molecular Dynamics
Institute for Materials Science, Chair of Materials Science and Nanotechnology
Basic concepts
0D materials 2D materials
Nanotubes
and
nanowires
Low-dimensional
Heterostructures Defects 5
systems
Molecular Dynamics
Institute for Materials Science, Chair of Materials Science and Nanotechnology
Algorithm for MD
U: Interaction potential
among the atoms
(Force Field)
Second
Newton Law
Maximum
simulation time
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Molecular Dynamics
Institute for Materials Science, Chair of Materials Science and Nanotechnology
Private code
We can develop our own
MD code employing:
Commercial code
C++ You have to pay for it.
Python
Fortran
Java, etc.
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Institute for Materials Science, Chair of Materials Science and Nanotechnology
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LAMMPS code
Institute for Materials Science, Chair of Materials Science and Nanotechnology
Scope:
Self-assembled
monolayers
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LAMMPS code
Institute for Materials Science, Chair of Materials Science and Nanotechnology
Overview Growth of
Electron beam
nanowires
irradiation
DNA base detection
Thermal
transport in
nanomaterials
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LAMMPS code
Institute for Materials Science, Chair of Materials Science and Nanotechnology
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LAMMPS code
Institute for Materials Science, Chair of Materials Science and Nanotechnology
INPUT file
Commands
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Institute for Materials Science, Chair of Materials Science and Nanotechnology
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LAMMPS code
Institute for Materials Science, Chair of Materials Science and Nanotechnology
“units metal”:
Options:
Options:
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Institute for Materials Science, Chair of Materials Science and Nanotechnology
Options:
Options:
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Institute for Materials Science, Chair of Materials Science and Nanotechnology
Options:
Options:
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Institute for Materials Science, Chair of Materials Science and Nanotechnology
Options:
Options:
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Institute for Materials Science, Chair of Materials Science and Nanotechnology
Options:
Options:
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LAMMPS code
Institute for Materials Science, Chair of Materials Science and Nanotechnology
Options:
Options:
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LAMMPS code
Institute for Materials Science, Chair of Materials Science and Nanotechnology
Options:
Options:
Options:
XYZ file
Number
of atoms
Atomic
positions (x,y,z)
Chemical
symbol of
the atoms
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LAMMPS code
Institute for Materials Science, Chair of Materials Science and Nanotechnology
VMD Visualizer
Open a console and
write: VMD.
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Institute for Materials Science, Chair of Materials Science and Nanotechnology
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Institute for Materials Science, Chair of Materials Science and Nanotechnology
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LAMMPS code
Institute for Materials Science, Chair of Materials Science and Nanotechnology
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LAMMPS code
Institute for Materials Science, Chair of Materials Science and Nanotechnology
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