MSE404 :: MatSE Illinois :: University of Illinois at Urbana-Champaign
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This class uses Piazza for announcements, updates, and all communication between the instructor, TA, and students. Please visit this page to register.
Excused Absences
Excused absences may be requested by filling out the Excused Absences form. For more information, please read the course syllabus.
Schedule
All lectures will be recorded and the recordings will be posted under this link.
| Date | Reading | Description | Assignment due |
|---|---|---|---|
| Tue Oct 23 | Intro, CMSE | ||
| Thu Oct 25 | Travel | ||
| Tue Oct 30 | MATLAB Project, ASTM_C_TypeI.csv, ASTM_C_TypeIII.csv, MATLAB data analysis, water_models.csv | ||
| Thu Nov 1 | MATLAB data analysis, OOF2 - Theory | ||
| Tue Nov 6 | OOF2 - Practice/Walkthrough, bimetallic.tiff | ||
| Thu Nov 8 | Travel | MATLAB project due: 11/9, 11.59 pm, upload here; Quiz 1: MATLAB, finish before 11/9, 11.59 pm; | |
| Tue Nov 13 | Walkthrough/Project (makeup class) | ||
| Thu Nov 15 | ThermoCalc - Theory, OOF2 project (makeup class) | Project abstract upload | |
| Tue Nov 20 | Thanksgiving Break | ||
| Thu Nov 22 | Thanksgiving Break | ||
| Tue Nov 27 | OOF2 project | ||
| Thu Nov 29 | ThermoCalc Walkthrough | OOF2 Project due: 11/30, 11.59 pm, crack.tiff, Quiz 2: OOF2, finish before 11/30, 11.59 pm; | |
| Tue Dec 4 | ThermoCalc - Practice | ||
| Thu Dec 6 | Walkthrough/Project | ||
| Tue Dec 11 | Project | ||
| Thu Dec 13 | Reading Day | ThermoCalc Project (due: 12/17, 11.59 pm), Quiz 3: ThermoCalc (due: 12/17, 11.59 pm), Term project (due: 12/21, 11.59 pm, Upload here) |
Course Description
Scope
This class covers computer simulations on atomistic length and time scales for (structural or thermodynamic) properties of materials, numerical algorithms, and systematic and statistical error estimations. Concepts of statistical mechanics such as phase space and averages are critically important for this class. Students will become familiar with popular techniques to sample phase space, such as molecular dynamics (integration algorithms, static and dynamic correlations functions, and their connection to order and transport) and Monte Carlo and Random Walks (variance reduction, Metropolis algorithms, kinetic Monte Carlo, heat diffusion, Brownian motion). Example applications will include phase transitions (melting-freezing, calculating free energies) and polymers (growth and equilibrium structure). In addition, quantum simulations (zero temperature and finite temperature methods) and optimization techniques (e.g. simulated annealing) will be discussed.
Objectives
The objective is to learn and apply fundamental techniques used in (primarily classical) simulations in order to help understand and predict properties of microscopic systems in materials science, physics, chemistry, and biology. Students will work towards a final project, where they will define, model, implement, and study a particular problem using atomic-scale simulation techniques. Use of the Python programming language, writing of proper reports, and presentation of results are important components of this class.
Course Grading
Grading
Your final grade for this class will be based upon your total score on all the components of the course. Please consult the course syllabus for details on particular components.
| Course Component | Percentage of total |
|---|---|
| Attendance | 5 |
| Quizzes | 10 |
| Project 1 (MATLAB) | 20 |
| Project 2 (OOF2) | 20 |
| Project 3 (Thermocalc) | 20 |
| Term Project | 25 |
Final Grade
The following cutoff table will be used to calculate final scores.
| Final Grade | Minimum Points |
|---|---|
| A+ | 98 |
| A | 95 |
| A– | 92.5 |
| B+ | 87.5 |
| B | 85 |
| B– | 80 |
| C+ | 77.5 |
| C | 75 |
| C– | 66.7 |
| D+ | 58.3 |
| D | 50 |
| D– | 30 |
| F | <30 |