1 Chapter 21 MOLECULAR DYNAMICS METHOD FOR MICRO/NANO SYSTEMS Shigeo Maruyama Department of Mechanical Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan Phone: +81-3-5841-6421, Fax: +81-3-5800-6983, E-mail: maruyama@photon.t.u-tokyo.ac.jp http://www.photon.t.u-tokyo.ac.jp/ 21.1. INTRODUCTION 21.2. MOLECULAR DYNAMICS METHOD 21.2.1 Equations of Motion and Potential Functions 21.2.2 Examples of Potential Functions 21.2.3 Integration of the Newtonian Equation 21.2.4 Boundary Conditions: Spatial and Temporal Scales 21.2.5 Initial Condition and Control of Temperature and/or Pressure 21.2.6 Thermophysical and Dynamic Properties 21.2.7 Heat Conduction and Heat Transfer 21.3. MOLECULAR DYNAMICS OF PHASE-INTERFACE AND PHASE CHANGE 21.3.1 Liquid-Vapor Interface 21.3.2 Solid-Liquid-Vapor Interactions