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.

• Provides a comprehensive overview of the underlying theories of molecular dynamics (MD) simulation
• Presents application-based examples pertaining to a broad range of mechanical, thermal, and mass transport problems
• Explores innovative modeling techniques for simulating typical nanomaterials and nanostructures and for characterizing crystalline, amorphous, and liquid systems

Kun Zhou is an Associate Professor at the School of Mechanical & Aerospace Engineering, Nanyang Technological University (NTU), Singapore. He is Deputy Director of Environmental Process Modelling Centre at the Nanyang Environmental and Water Research Institute. He has extensive experience in computational modelling and has published 11 book chapters and over 200 papers in refereed journals. He serves as a founding Editor of Journal of Micromechanics and Molecular Physics, an Associate Editor of Mechanics Research Communications, and an Editorial Board Member of International Journal of Applied Mechanics, Mechanics of Advanced Materials and Structures, Virtual and Physical Prototyping, Materials Physics and Mechanics, and Scientific Reports. He is on the Elasticity Technical Committee of American Society of Civil Engineers

Molecular Dynamic Simulation: Fundamentals and Applications explains the fundamentals of MD simulation and explores recent developments in advanced modeling approaches based on the MD method. The improvements in efficiency and accuracy delivered by this new research are explained to help readers apply them to a wide range of tasks.

Details of the implementation of MD simulation are illustrated by presenting the applications of MD simulation in various aspects of materials study including mechanical, thermal, mass transportation, and absorption/desorption problems. Innovative methods of using MD to explore the mechanics of nano/micromaterials, and for the characterization of crystalline, amorphous and liquid materials are also presented.

The rich research experience of the authors in molecular dynamic simulation will ensure that readers are provided with both an in-depth understanding of this method and clear technical guidance.

• Examines applications of MD to simulation of mechanics of nano/micromaterials, and characterization of crystalline, amorphous and liquid materials
• Provides a thorough overview of the theory behind molecular dynamics simulation
• Applies Molecular dynamic simulation to a broad range of mechanical, thermal, and mass transport problems

1. Fundamentals of classical molecular dynamics (MD) simulation
2. Potential energy functions
3. Control techniques of MD simulation
4. Advanced ab initio MD and coarse-grained MD
5. Application of MD simulation in mechanical problems
6. Application of MD simulation in thermal problems
7. Application of MD simulation in mass transport problems
8. Application of MD simulation in other problems