The following lectures notes and readings from the first half of this course covering particle and continuum methods are the previous year version as taught by Professor Markus Buehler.
| SES # | LECTURES | ADDITIONAL RESOURCES |
|---|---|---|
| Part I: Particle and Continuum Methods | ||
| 1 | Introduction | Lecture notes (PDF - 2.4MB) |
| 2 | Basic molecular dynamics |
Komanduri, R., N. Chandrasekaran, et al. "Molecular Dynamics (MD) Simulation of Uniaxial Tension of Some Single-Crystal Cubic Metals at Nanolevel." International Journal of Mechanical Sciences 43, no. 10 (2001): 2237–60. |
| 3 | Property calculation I |
Alder, J., and T. Wainwright. "Phase Transition for a Hard Sphere System." Journal of Chemical Physics 27 (1957): 1208–09. Rahman, A. "Correlations in the Motion of Atoms in Liquid Argon." Physical Review 136, no. 2A (1964): A405–11. Gibson, J. B., et al. "Dynamics of Radiation Damage." Physical Review 120, no. 4 (1960): 1229–53. |
| 4 | Property calculation II |
Cleri, F., et al. "Atomic-Scale Mechanism of Crack-Tip Plasticity: Dislocation Nucleation and Crack-Tip Shielding." Physical Review Letters 79, no. 7 (1997): 1309–12. |
| 5 | How to model chemical interactions I |
Daw, M., and M. Baskes. "Embedded-Atom Method: Derivation and Application to Impurities, Surfaces, and Other Defects in Metals." Physical Review B 29, no. 12 (1984): 6443–53. Van Duin, A., et al. "ReaxFF: A Reactive Force Field for Hydrocarbons." Journal of Chemical Physics A 105, no. 41 (2001): 9396–409. Buehler, M., et al. "The Dynamical Complexity of Work-Hardening: A Large-Scale Molecular Dynamics Simulation." Acta Mechanica Sinica 21, no. 2 (2005): 103–11. |
| 6 | How to model chemical interactions II | Lecture notes (PDF - 3.1MB) |
| 7 | Application to modeling brittle materials | Lecture notes (PDF - 1.4MB) |
| 8 | Reactive potentials and applications I | Lecture notes (PDF) |
| 9 | Reactive potentials and applications II | Lecture notes (PDF - 1.3MB) |
| 10 | Applications to biophysics and bionanomechanics I | Lecture notes (PDF - 2.7MB) |
| 11 | Applications to biophysics and bionanomechanics II |
Buehler, M. "Hierarchical Chemo-Nanomechanics of Proteins: Entropic Elasticity, Protein Unfolding and Molecular Fracture." Journal of Mechanics of Materials and Structures 2, no. 6 (2007): 1019–57. Ackbarow, T., et al. "Hierarchies, Multiple Energy Barriers, and Robustness Govern the Fracture Mechanics of α-helical and β-sheet Protein Domains." Proceedings of the National Academy of Sciences 104, no. 42 (2007): 16410–15. Ackbarow, T., et al. "Alpha-Helical Protein Networks are Self-Protective and Flaw-Tolerant." PLoS ONE 4, no. 6 (2009). |
| 12 | Review session - Preparation Quiz 1 | Lecture notes (PDF - 4.4MB) |