Molecular Dynamic Simulation: Fundamentals and Applications explains the basic principles of MD simulation and explores its recent developments and roles in advanced modeling approaches.
The implementation of MD simulation and its application to various aspects of materials science and engineering including mechanical, thermal, mass transportation, and physical/chemical reaction problems are illustrated. Innovative modeling techniques that apply MD to explore the mechanics of typical nanomaterials and nanostructures and to characterize crystalline, amorphous, and liquid systems are also presented.
The rich research experience of the authors in MD simulation will ensure that the readers are provided with both an in-depth understanding of MD simulation and clear technical guidance.
1. Title of Book - p. i 2. Cover image - p. i 3. Title page - p. ii 4. Table of Contents - p. iii 5. Copyright - p. iv 6. List of symbols - p. vi 7. Preface - p. xxv 8. Chapter 1. Fundamentals of classical molecular dynamics simulation - p. 1 9. Chapter 2. Potential energy functions - p. 41 10. Chapter 3. Control techniques of molecular dynamics simulation - p. 67 11. Chapter 4. Advanced ab initio molecular dynamics and coarse-grained molecular dynamics - p. 97 12. Chapter 5. Application of molecular dynamics simulation in mechanical problems - p. 129 13. Chapter 6. Application of molecular dynamics simulation in thermal problems - p. 183 14. Chapter 7. Application of molecular dynamics simulation in mass transport problems - p. 237 15. Chapter 8. Application of molecular dynamics simulation in other problems - p. 315 16. Index - p. 339
Molecular Dynamic Simulation: Fundamentals and Applications explains the basic principles of MD simulation and explores its recent developments and roles in advanced modeling approaches.
The implementation of MD simulation and its application to various aspects of materials science and engineering including mechanical, thermal, mass transportation, and physical/chemical reaction problems are illustrated. Innovative modeling techniques that apply MD to explore the mechanics of typical nanomaterials and nanostructures and to characterize crystalline, amorphous, and liquid systems are also presented.
The rich research experience of the authors in MD simulation will ensure that the readers are provided with both an in-depth understanding of MD simulation and clear technical guidance.
1. Title of Book - p. i 2. Cover image - p. i 3. Title page - p. ii 4. Table of Contents - p. iii 5. Copyright - p. iv 6. List of symbols - p. vi 7. Preface - p. xxv 8. Chapter 1. Fundamentals of classical molecular dynamics simulation - p. 1 9. Chapter 2. Potential energy functions - p. 41 10. Chapter 3. Control techniques of molecular dynamics simulation - p. 67 11. Chapter 4. Advanced ab initio molecular dynamics and coarse-grained molecular dynamics - p. 97 12. Chapter 5. Application of molecular dynamics simulation in mechanical problems - p. 129 13. Chapter 6. Application of molecular dynamics simulation in thermal problems - p. 183 14. Chapter 7. Application of molecular dynamics simulation in mass transport problems - p. 237 15. Chapter 8. Application of molecular dynamics simulation in other problems - p. 315 16. Index - p. 339
