Handbook of Theoretical and Computational NANOTECHNOLOGY M. Rieth and W. Schommers (Ed's) Volume X: Chapter 16, Pages: 1–45, 2005 CHAPTER 16 Statistical Mechanical Modeling and Its Application to Nanosystems Keivan Esfarjani and G.Ali Mansoori 1 2 (1). Sharif University of Technology, Tehran, Iran. Present address: University of Virginia, MAE-307, 122 Engineer's Way , Charlottesville, Virginia 22904 U.S.A. Email:
[email protected] (2). University of Illinois at Chicago, (M/C 063) Chicago, Illinois, 60607-7052, U.S.A. Email:
[email protected] CONTENTS 1. Introduction ..................................... 1 2. Thermodynamics of Small Systems ..................... 3 2.1. Nonextensivity of Nanosystems ................... 6 2.2. The Gibbs Equation for Nanosystems .............. 7 2.3. Statistical Mechanics and Thermodynamic Property Predictions ........................... 9 3. Intermolecular Forces and Potentials .................. 10 3.1. Step 1: Atomic Force Microscopy Measurement and Empirical Modeling ........................... 14 3.2. Step 2: Theoretical Modeling ................... 14 3.3. Step 3: Development of Nanoparticle Potentials ...... 17 4. Nanoscale systems Computer-Based Simulations .......... 17 4.1. Classification of the Methods ................... 17 4.2. Monte Carlo Method and Random Numbers ........ 19 4.3. Molecular Dynamics Method ................... 31 5. Conclusions .................................... 41 Glossary ....................................... 41 References ..................................... 42 1. INTRODUCTION