中正大学课程大纲.DOC

中正大學課程大綱化學工程學系 課程名稱(中文)： 軟物質材料之多尺度模擬法 開課單位： 化學工程研究所 課程名稱(英文)： Multiscale Simulation Methods for Soft Materials 課程代碼： 授課教師： ?華繼中 學分數： ?3 必/選修： ?選修?(開放大四選修) 先修科目或先備能力： Physical Chemistry/ Thermodynamics/ Engineering Mathematics 課程概述： Introduction to the basic principles of quantum chemistry, molecular dynamics, and various kind of coarse-grained computational schemes. Applications to representative soft material systems. Practice of simple simulation jobs and mini-projects. 學習目標： This course introduces the basic principles and schemes for utilizing multiscale simulation methods to resolve fundamental physical properties of representative soft material systems, including polymer solutions, colloidal suspensions, gels, and their condensed thin films. 教科書/參考書： Frenkel, D.; Smit, B.; Understanding Molecular Simulation from Algorithms to Application, Academic Press (1996) Allen, M. P.; Tildesley D. J.; Computer Simulation of Liquids, Oxford (1987) Holtje, H.-D.; Sippl, W.; Rognan, D.; Folkers, G.; Molecular Modeling : Basic Principles and Applications, John Wiley Sons Inc (2008) Voth, G. A.; Coarse-Graining of Condensed Phase and Biomolecular Systems, CRC Press (2009) Lewars, E.; Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics, Springer (2010) Ross, R. B.; Mohanty S.; Multiscale Simulation Methods for Nanomaterials, John Wiley Sons Inc (2008)   課程大綱 分配時數 核心能力 備註 單元主題 內容綱要 講授 示範 習作 其他 Chapter I. Introduction History of computer simulations Current applications to soft materials Concept of multiscale simulations 6 ? ? ? 1,3,4,5,8 ? Chapter II. Molecular Dynamics (MD) Equations of motion Interaction between molecules and force fields Statistical analysis of MD simulation data Tips of submitting job to commercial software package Case study: polymer solutions and colloidal suspensions 9 1,3,4,5,8 ? Chapter III. Coarse-Grained (CG) Schemes Basic ideas of CG simulation Strategies of