MSE404 :: MatSE Illinois :: University of Illinois at Urbana-Champaign


Online discussion forum

This class uses the CampusWire System for announcements, updates, and all communication between the instructor, TA, and students. Please visit this page to access it.

Excused Absences

Excused absences may be requested by filling out the Excused Absences form. For more information, please read the course syllabus.


All lectures will be recorded and the recordings will be posted under this link.

Date Reading Description Assignment due
Tue Oct 19 Intro, CMSE
Thu Oct 21 MATLAB data analysis
Tue Oct 26 MATLAB data analysis, MATLAB practice, water_models.csv, MATLAB Project, ASTM_C_TypeI.csv, ASTM_C_TypeIII.csv
Thu Oct 28 OOF2 - Theory
Tue Nov 2 OOF2 - Practice
Thu Nov 4 OOF2 Walkthrough, bimetallic.png MATLAB project due: 11/9, 11.59 pm, upload here; Quiz 1: MATLAB, finish before 11/7, 11.59 pm;
Tue Nov 9 OOF2 Project, crack.png
Thu Nov 11 ThermoCalc - Theory Project abstract upload
Tue Nov 16 ThermoCalc - Theory, ThermoCalc - Practice I, OOF2 project
Thu Nov 18 ThermoCalc - Practice II, ThermoCalc Walkthrough OOF2 Project due: 11/28, 11.59 pm, Quiz 2: OOF2, finish before 11/28, 11.59 pm;
Tue Nov 23 Thanksgiving Break
Thu Nov 25 Thanksgiving Break
Tue Nov 30 ThermoCalc Project
Thu Dec 2 ThermoCalc Project
Tue Dec 7 ThermoCalc Project
Thu Dec 9 Reading Day ThermoCalc Project (due: 12/12, 11.59 pm),
Quiz 3: ThermoCalc (due: 12/12, 11.59 pm),
Term project (due: 12/15, 11.59 pm, Upload here)

Course Description


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.


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


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
Project 1 (MATLAB)22
Project 2 (OOF2)22
Project 3 (Thermocalc)22
Term Project Abstract5
Term Project20

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