課程資訊
課程名稱
 簡單液體之理論與數值模擬
Theory and Numerical Simulations of Simple Liquids 
開課學期
 103-1 
授課對象
 工學院  機械工程學研究所  
授課教師
 高國傑 
課號
 ME5026 
課程識別碼
 522EU6500 
班次
  
學分
 3 
全/半年
 半年 
必/選修
 選修 
上課時間
 星期二6,7,8(13:20~16:20) 
上課地點
 工綜209 
備註
 本課程以英語授課。
總人數上限：40人 
Ceiba 課程網頁
 http://ceiba.ntu.edu.tw/1031simple_liquids 
課程簡介影片
 
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課程概述

In industry, raw materials usually exist in liquid or granular forms (Duran 1997; Bates 2006). Therefore, understanding physical properties of granular materials becomes indispensable for advance of industry. This course introduces theory and models of Simple Liquids suitable for studying granular materials, and numerical methods for these models, including Molecular Dynamics (MD) simulations and Monte Carlo (MC) methods. 

課程目標
 Understanding theory of Simple Liquids, their numerical methods and industrial applications. 
課程要求
 Statistical Mechanics, Computer Programming (C++ or Fortran), and Unix OS experience encouraged but not required. 
預期每週課後學習時數
  
Office Hours
 另約時間 備註： any time (appointment needed) 
指定閱讀
 1. “Computer Simulation of Liquids”, M. P. Allen and D. J. Tildesley, Oxford University Press, 1989
2. “Understanding Molecular Simulation: From Algorithms to Applications”, D. Frenkel and B. Smit, 2nd Edition, Academic Press, 2001 
參考書目
 1. “Statistical Mechanics of Nonequilibrium Liquids”, D. J. Evans and G. P. Morriss, Elsevier, 2014
2. “Granular Media: Between Fluid and Solid”, Bruno Andreotti, Yoel Forterre, Olivier Pouliquen, Cambridge University Press, 2013
3. “Molecular Dynamics Simulation”, J. M. Haile, John Wiley and Sons, 1997
4. “The Liquid State: Applications of Molecular Simulations”, D. M. Heyes, John Wiley and Sons, 1998
5. “Theory of Simple Liquids”, Jean-Pierre Hansen and I.R. McDonald, 4th Edition, Academic Press, 2013 
評量方式
(僅供參考)
    
課程進度
週次
日期
單元主題
Week 1
 9/16  Review of Statistical Mechanics and introduction to Simple Liquids: Temperature, entropy, partition functions 
Week 2
 9/23  Thermodynamic averages and fluctuations 
Week 3
 9/30  Molecular Dynamics Simulations: Boundary conditions 
Week 4
 10/07  Interparticle interactions (soft and hard potentials) 
Week 5
 10/14  Thermodynamic ensembles (constant energy, constant temperature, and constant pressure) 
Week 6
 10/21  Integration of equations of motion (Verlet, predictor-corrector, and event-driven algorithms) 
Week 7
 10/28  Static and dynamic properties of equilibrium liquids (pair distribution functions, scattering intensities, time correlation functions) 
Week 8
 11/04  Constrained dynamics: linear and nonlinear rigid molecules 
Week 9
 11/11  Nonequilibrium Molecular Dynamics: Shear Flow, heat flow, and diffusion 
Week 10
 11/18  Linear response theory 
Week 11
 11/25  Green-Kubo relations 
Week 12
 12/02  Granular flow under gravity 
Week 13
 12/09  Monte Carlo Simulations: Monte Carlo integration 
Week 14
 12/16  Importance and Metropolis sampling 
Week 15
 12/23  Percolation 
Week 16
 12/30  Constant pressure and temperature ensembles 
Week 17
 1/06  Biased Monte Carlo schemes