主题目录

    • Univercity: Massachusetts Institute of Technology 

      Instructors:  Prof. Markus Buehler

                           Dr. Timo Thonhauser

                          Prof. Raúl Radovitzky

       Course Number:  18.361J 

       Level:  Undergraduate

       Course Description

      This course explores the basic concepts of computer modeling and simulation in science and engineering. We'll use techniques and software for simulation, data analysis and visualization. Continuum, mesoscale, atomistic and quantum methods are used to study fundamental and applied problems in physics, chemistry, materials science, mechanics, engineering, and biology. Examples drawn from the disciplines above are used to understand or characterize complex structures and materials, and complement experimental observations.

  • 教学大纲(Syllabus)

    Course Meeting Times

    Lectures: 2 sessions / week, 1.5 hours / session

    Recitations: 1 session / week, 1 hour / session

    Prerequisites

    18.03 or 3.016.

    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 hands-on 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. Each lecturer will teach a set of 13 lectures (Part I, lectures 2-13, Prof. Markus Buehler, continuum and particle methods; Part II, lectures 14-24, Prof. Jeff Grossman, quantum mechanics). The two parts will be based on one another and are integrated.

    Lectures

    Lecture notes will be distributed for each lecture, usually covering the material discussed in class. On occasion, detailed notes on "theoretical" aspects (derivations, formulas, algorithms, concepts etc.) or research papers will be distributed. The subject content is defined by the material presented in lectures, recitations and reading assignments, so regular attendance is advisable.

    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 in-class 1.5 hour midterm exam and a final exam during finals week. All exams are open-book, 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 in-class exams (50%). Additional projects can be used to improve your overall score.

    Calendar

    SES #TOPICSKEY 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 Quiz 1  
    Part II: Quantum Mechanical Methods
    13 It's a quantum world: The theory of quantum mechanics  
    14 Quantum mechanics: Practice makes perfect  
    15 From many-body to single-particle; Quantum modeling of molecules HW 3 due
    16 From atoms to solids HW 4 out
    17 Quantum modeling of solids: Basic properties  
    18 Advanced properties of materials  
    19 Nanotechnology

    HW 4 due

    HW 5 out

    20 Solar photovoltaics: Converting photons into electrons  
    21 Thermoelectrics: Converting heat into electricity

    HW 5 due

    HW 6 out

    22 Solar fuels: Pushing electrons up a hill  
    23 Hydrogen storage: The strength of weak interactions  
    24 Review HW 6 due
  • 教学讲稿(Lecture Notes)

  • 作业

    This page contains homework assignments for Part II of this course and suggested readings for the assignments in Part I of the course. The assignments for Part I are not available.

    Part I

    Assignment 1 readings:

    Vlachos, D., L. Schmidt, et al. "Structures of Small Metal Clusters. I. Low Temperature Behavior." Journal of Chemical Physics 96, no. 9 (1992): 6880–90.

    Sanchez, J., et al. "Modeling of Y/Y' Phase Equilibrium in the Nickel-Aluminum System." Acta Metallurgica 32, no. 9 (1982): 1519–25.

    Assignment 2 readings:

    Sen, D., and M. Buehler. "Chemical Complexity in Mechanical Deformation of Metals." International Journal for Multiscale Computational Engineering 5, no. 3 and 4 (2007): 181–202.

    Buehler, M., et al. "Multi-Paradigm Modeling of Fracture of a Silicon Single Crystal Under Mode II Shear Loading." Journal of Algorithms & Computational Technology 2, no. 2 (2008): 203–21.

    Buehler, M., et al. "Multiparadigm Modeling of Dynamical Crack Propagation in Silicon Using a Reactive Force Field." Physical Review Letters 96 (2006).

    Buehler, M., et al. "Threshold Crack Speed Controls Dynamical Fracture of Silicon Single Crystals." Physical Review Letters 99 (2007).

    Assignment 3 readings:

    Gautieri, A., et al. "Hierarchical Structure and Nanomechanics of Collagen Microfibrils from the Atomistic Scale Up." Nano Lett 11, no. 2 (2011): 757–66.

    Qin, Z., et al. "Hierarchical Structure Controls Nanomechanical Properties of Vimentin Intermediate Filaments." PLoS ONE 4, no. 10 (2009).