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)|