課程名稱 : (中文) 分子模擬
(英文) Molecular Simulation

授課老師 : 諶玉真

參考書籍 : 1. M. P. Allen and D. J. Tildesley, Computer Simulation of
Liquids , 1987.
2. D. Frenkel and B. Smit, Understanding Molecular
Simulation : From Algorithms to Applications, 1996.
3. R. L. Rowley, Statistical Mechanics for Thermophysical
Property Calculations, 1994.

預修課程 : 程式語言、數值分析

成績評量 : 50% 作業，50% 期末報告

內容綱要 :
1. The Partition Function and Ensembles
Microcanonical Ensemble
Canonical Ensemble
Grand Canonical Ensemble

2. Nonideal Fluid Properties From the Configurational Partition
Function
Origin of Fluid Nonidealities
Dispersion Forces
Total Intermolecular Potential Energy

3. Monte Carlo Simulations of Thermophysical Properties
Monte Carlo Integration
Random Walk Methods
MC Simulation of Hard-Sphere Fluids
Initial Configuration
The Simulation
Calculation of Properties
MC Simulations of Fluids with Continuous Potentials
MC Simulations of Phase Equilibria

4. Molecular Dynamics Simulations of Thermophysical Properties
The Basic Simulation Code
Property Calculations
Potential Energy and Heat Capacity
Kinetic Energy
Total Energy
Temperature
Pressure
Chemical Potential
Mixture Properties