Course Meeting Times
Lectures: 2 sessions / week, 1.5 hours / session
Recitations: 1 session / week, 1 hour / session
Prerequisites
18.03 Differential Equations or 3.016 Mathematical Methods for Materials Scientists and Engineers.
Course Description
Introduction to Modeling and Simulation (IM/S) provides an introduction into modeling and simulation approaches, covering continuum methods (e.g. finite element analysis), atomistic simulation (e.g. molecular dynamics) as well as quantum mechanics. Atomistic and molecular simulation methods are new tools that allow one to predict functional material properties such as Young's modulus, strength, thermal properties, color, and others directly from the chemical makeup of the material by solving Schroedinger's equation (quantum mechanics). This approach is an exciting new paradigm that allows to design materials and structures from the bottom up — to make materials greener, lighter, stronger, more energy efficient, less expensive; and to produce them from abundant building blocks. These tools play an increasingly important role in modern engineering! In this subject you will get handson training in both the fundamentals and applications of these exciting new methods to key engineering problems.
Instructors
The subject will be taught by two instructors, each covering approximately one half of the subject. Part I will be taught by Prof. Markus Buehler covering continuum and particle methods, and Part II on quantum mechanics will be taught by Prof. Jeff Grossman. The two parts will be based on one another and are integrated.
Recitations
Recitations will illustrate and/or expand concepts presented in lectures by working through numerical example problems, or by showing how to use the simulation codes. Material covered in recitations is often related to the problem sets and is considered part of the subject content, so regular attendance is advisable.
Homework
We will assign a total of approximately 6 problem sets, focused on simulation work and data analysis. Each problem set is designed to build upon the material covered in the preceding lectures and recitations. The homework assignments will be prepared by teams consisting of three students. In this case, each team will hand in one solution, with the names of team members who contributed as indicated on the cover page. The problem sets worked out by a team of students typically cover more complex problem that require numerical simulation.
Due dates for problem sets are firm and homework assignments will be corrected and handed back (with solutions) no later than two lectures after the due date. You may use any material to complete the solution. However, it is important that you properly reference the material used (e.g. books, website, journal articles).
Exams
There will be one inclass 1.5 hour midterm exam and a final exam during finals week. All exams are openbook, but bear in mind to develop an appropriate exam strategy. The exams typically cover theoretical material and important concepts related to the two parts, respectively.
Grading
The final grade will be based on: Homework (50%) and inclass exams (50%). Additional projects can be used to improve your overall score.
Calendar
Course calendar.
SES #  TOPICS  KEY DATES 
Part I: Particle and Continuum Methods 
1  Introduction  
2  Basic molecular dynamics  HW 1 out 
3  Property calculation I  
4  Property calculation II  
5  How to model chemical interactions I  HW 1 due 
6  How to model chemical interactions II  HW 2 out 
7  Application to modeling brittle materials  
8  Reactive potentials and applications I  
9  Reactive potentials and applications II  HW 2 due 
10  Applications to biophysics and bionanomechanics I  
11  Applications to biophysics and bionanomechanics II  HW 3 out 
12  Review session: Preparation for Quiz 1  
Part II: Quantum Mechanical Methods 
13  It's a quantum world: The theory of quantum mechanics  
14  Quantum mechanics (QM): Practice makes perfect  
15  From manybody to singleparticle: Quantum modeling of molecules  HW 4 out 
16  Application of quantum mechanics to solar thermal fuels  
17  More QM modeling for solar thermal fuels, plus a little Hstorage  
18  From atoms to solids 
HW 4 due HW 5 out

19  Quantum modeling of solids: Basic properties  
20  Advanced properties of materials: What else we can do?  
21  Some review and introduction to solar photovoltaics (PV) 
HW 5 due HW 6 out

22  Quiz 2  
23  Solar photovoltaics  
24  A bit more solar PV, some verification and validation and a few concluding thoughts  HW 6 due 