MATE 446, Computer Simulation in Materials Science, 3 cr, 3 cl hrs
Prerequisite: MATH 231 (or equivalent)
Computers have become a common tool in the effort to bridge the gap between atomic and macroscopic
materials properties. Examples selected from the literature are used to introduce the student to the principal
techniques employed in the field. These range from drug design to modeling the Large Scale Structure of
the Universe with many stops on the way: polymers, glasses, and phase equilibrium. The course is
organized as follows. The first two lectures provide an overview of the subject. The next 5 lectures cover
the major techniques. Selected applications are covered in the following 28 lectures. The course is
summarized in the final lecture. Web based assessments are completed by the students on a bi-weekly
basis. Articles and websites supply the text for the course. A tentative course syllabus follows.
I.
Introduction (2 lectures)
History of Computer Simulation.
(www.uh.edu/~lcr3600/simulation/historical.html)
(www.computerhistory.org/timeline/)
(www.seas.upenn.edu/~museum/)
(ei.cs.vt.edu/~history/ENIAC.Richey.HTML)
(ei.cs.vt.edu/~history/)
Molecular models
(en.wikipedia.org/wiki/Molecular_model)
(en.wikipedia.org/wiki/Molecular_modelling)
II. Techniques (6 lectures)
1. Computational Chemistry (density functional theory)
(en.wikipedia.org/wiki/Computational_chemistry)
(http://cmm.info.nih.gov/intro_simulation/)
2. Molecular Dynamics
(en.wikipedia.org/wiki/Molecular_dynamics)
3. Monte Carlo
(en.wikipedia.org/wiki/Monte_Carlo_method)
4. Finite Element
(en.wikipedia.org/wiki/Finite_element_analysis)
5. Multi-scale modeling
(www.mpip-mainz.mpg.de/~krekeler/multiscale/projects.php)
(www.llnl.gov/str/Moriarty.html)
II. Applications (28 lectures)
1. Polymers
2. Metals
3. Ceramics
4. Electronic properties of small molecules (Absorption Spectra, Thomas Fermi)
(en.wikipedia.org/wiki/Gas_in_a_box)
(itl.chem.ufl.edu/4411L_f00/cdye/cdye.html)
(en.wikipedia.org/wiki/Semi-empirical_quantum_chemistry_methods)
5. Electronic properties of Metals (mass of an electron)
6. Quantum Liquids (cerpely Pollock feynmann)
7. Magnetic material
8. Molecular Structure (xray scattering)
9. Water
10. Liquid-Liquid Phase equilibrium
11+12. Drug Design (Structure-property relations)
(sul-server-2.stanford.edu/byauth/burke/solpar/)
(wwwscience.murdoch.edu.au/teaching/m234/barton/parameters.htm)
13. Block co-polymers and Lipid bilayers
14. Surfactants
15. Protein Structure (and Xray scattering)
16. Protein Folding
17. Surfaces and Surface Forces (and the blob model)
18. Langmuir films and Self-Assembled Monolayers (SAMs)
19. Grain growth
20. Gelation and critical phenomena
21. Colloidal systems (and cells)
22. Dielectric Relaxation
23+24. Glass Transition
25. Shock waves and energetic materials
26+27. Climate modeling and Global Warming
(en.wikipedia.org/wiki/Climate_model)
(en.wikipedia.org/wiki/Global_warming)
28. Large Scale Structure of the Universe
(also fracture, chemical reactions, planetary chaos, fuel cells, metals, ceramics)
Summary