2025 (Current Year) Faculty Courses School of Materials and Chemical Technology Department of Materials Science and Engineering Graduate major in Materials Science and Engineering
Molecular Dynamics
- Academic unit or major
- Graduate major in Materials Science and Engineering
- Instructor(s)
- Xiao-Wen Lei
- Class Format
- Lecture (Face-to-face)
- Media-enhanced courses
- -
- Day of week/Period
(Classrooms) - 1-2 Fri
- Class
- -
- Course Code
- MAT.M437
- Number of credits
- 100
- Course offered
- 2025
- Offered quarter
- 1Q
- Syllabus updated
- Mar 19, 2025
- Language
- Japanese
Syllabus
Course overview and goals
Understand the theoretical foundations and learn how molecular simulations work. Additionally, develop the ability to perform simulations and enhance your skills in utilizing them for research and applications.
Course description and aims
By taking this course, you will acquire the following skills:
1. You will understand the fundamental principles and algorithms of molecular dynamics and be able to explain how Newton's equations of motion are applied in simulations.
2. You will develop the ability to analyze simulation data and interpret the results logically.
3. You will be able to design and conduct molecular simulations independently using molecular dynamics simulation software.
Keywords
Molecular dynamics, Potential, Physical properties, Simulation
Competencies
- Specialist skills
- Intercultural skills
- Communication skills
- Critical thinking skills
- Practical and/or problem-solving skills
Class flow
Lecture
Course schedule/Objectives
| Course schedule | Objectives | |
|---|---|---|
| Class 1 | Forces acting on atoms | Fundamentals of molecular dynamics method |
| Class 2 | Calculation of physical properties | Fundamentals of molecular dynamics method |
| Class 3 | Secondary analysis | Fundamentals of molecular dynamics method |
| Class 4 | Two-body potential, many-body potential | Potential |
| Class 5 | Intermolecular Potential | Potential |
| Class 6 | Modeling | Model building |
| Class 7 | Simulation Practice | Presentation of simulation results |
Study advice (preparation and review)
To enhance effective learning, students are encouraged to spend approximately 100 minutes preparing for class and another 100 minutes reviewing class content afterwards (including assignments) for each class.
They should do so by referring to textbooks and other course material.
Textbook(s)
None
Reference books, course materials, etc.
”Practical Molecular Dynamics Simulation for Machine and Material Design”, Satoshi Izumi and Hirotoshi Masuda
ISBN: 978-4627-92161-0
Evaluation methods and criteria
In the final session, the simulation results will be presented and assessed.
Related courses
- MEC.C201 ： Mechanics of Materials
Prerequisites
None
Contact information (e-mail and phone) Notice : Please replace from ”[at]” to ”@”(half-width character).
メールアドレス：lei.x.ac[at]m.titech.ac.jp
Office hours
Tuesdays, 3pm - 5pm