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Lecture Notes and Readings

SES # LECTURES ADDITIONAL RESOURCES
Part I: Particle and Continuum Methods
1 Introduction Lecture notes (PDF - 2.4MB)
2 Basic molecular dynamics

Lecture notes (PDF)

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 (2001): 2237–60.
3 Property calculation I

Lecture notes (PDF)

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

Lecture notes (PDF - 2.3MB)

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

Lecture notes (PDF - 2.0MB)

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 Mech Sinica 21, no. 2 (2005): 103–11.
6 How to model chemical interactions II Lecture notes (PDF - 3.2MB)
7 Application to modeling brittle materials Lecture notes (PDF - 1.5MB)
8 Reactive potentials and applications I Lecture notes (PDF)
9 Reactive potentials and applications II Lecture notes (PDF - 1.4MB)
10 Applications to biophysics and bionanomechanics I Lecture notes (PDF - 2.8MB)
11 Applications to biophysics and bionanomechanics II

Lecture notes (PDF - 2.1MB)

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): 1017–57.

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  (PDF - 4.4MB)
Part II: Quantum Mechanical Methods
13 It's a quantum world: The theory of quantum mechanics Lecture notes (PDF - 2.1MB)
14 Quantum mechanics: Practice makes perfect Lecture notes (PDF - 2.6MB)
15 From many-body to single-particle; Quantum modeling of molecules Lecture notes (PDF - 2.5MB)
16 From atoms to solids Lecture notes (PDF - 2.1MB)
17 Quantum modeling of solids: Basic properties Lecture notes (PDF - 2.5MB)
18 Advanced properties of materials Lecture notes (PDF - 1.5MB)
19 Nanotechnology Lecture notes (PDF - 1.4MB)
20 Solar photovoltaics: Converting photons into electrons Lecture notes (PDF - 3.0MB)
21 Thermoelectrics: Converting heat into electricity N/A
22 Solar fuels: Pushing electrons up a hill N/A
23 Hydrogen storage: The strength of weak interactions N/A
24 Review N/A