In this lecture we carry out simulations in-class, with guidance from the instructors. We use the LAMMPS tool (within the nanoHUB simulation toolkit for this course). Examples include calculating the energy per atom of different fullerenes and nantubes, computing the Young's modulus of a nanotube with and without a Stone-Wales defect, and examining the effects of temperature.

Researchers should cite this work as follows:

• Jeffrey C Grossman, Elif Ertekin (2008), "Computational Nanoscience, Lecture 5: A Day of In-Class Simulation: MD of Carbon Nanostructures," https://nanohub.org/resources/4037.

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1. carbon nanotubes
2. computational materials science
3. computational science/engineering
4. mechanical properties
5. molecular dynamics (MD)