Ming Hu: Catalogue data in Autumn Semester 2012 |
| Name | Mr Ming Hu |
| Address | Winterthurerstrasse 294 8057 Zürich SWITZERLAND |
| Telephone | 0789259348 |
| Department | Mechanical and Process Engineering |
| Relationship | Lecturer |
| Number | Title | ECTS | Hours | Lecturers | |
|---|---|---|---|---|---|
| 151-0267-00L | Principles and Engineering Applications of Molecular Dynamics Simulations | 4 credits | 3G | D. Poulikakos, M. Hu | |
| Abstract | In this course we offer principles and engineering applications of molecular dynamics simulation (MD), which is one of the powerful methods in the computational study of engineering processes and materials and uniquely provides insight and information of systems on small, sub-continuum scales. | ||||
| Learning objective | The goal of this course is to provide an overview of the foundations of classical molecular dynamics simulations, to discuss some practical aspects of the method, and to provide several specific engineering applications. Through this course students will grasp the general concepts of the state-of-the-art molecular dynamics simulation and learn how to apply it to various types of research, in science and engineering. To facilitate the understanding of MD techniques effectively and efficiently, both free and own-written codes will be used and the results compared during the exercises in the form of small projects. The student performance will be assessed by the small projects during the course and a presentation of independent (bigger) project at the end of the course. | ||||
| Content | I. Principle of Molecular Dynamics Simulation - Introduction/Historical Background - Classical Mechanics - Brief Discussion on Statistical Mechanics - Practical Aspects (Algorithm, Calculation of Desired Properties) - Large-scale Parallel Techniques II. Engineering Application of Molecular Dynamics Simulation - Mechanical deformation Simple Tension/Compression Complex Deformation: Dislocation, Noncrystalline - Thermal Science Thermal Properties of Materials Nanoscale Heat Transfer Ablation/Nucleation Dynamics - Biological Systems Folding/Unfolding of Proteins Water Dynamics upon Confinement in Biological System | ||||
| Lecture notes | Class notes and handouts | ||||
| Literature | M. P. Allen, D. J. Tildesley. Computer Simulation of Liquids. Oxford: Clarendon Press, 1987 | ||||
| Prerequisites / Notice | Programming (in any language) experience is preferable. | ||||