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Molecular Dynamics Simulation
Fundamentals and Applications
Explains the fundamentals of MD simulation and explores recent developments in advanced modeling approaches with particular emphasis on applications in engineering and materials
Kun Zhou (Author), Bo Liu (Author)
9780128164198, Elsevier Science
Paperback, published 14 February 2022
374 pages
22.9 x 15.2 x 2.4 cm, 0.45 kg
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. 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
Subject Areas: Mechanical engineering [TGB]
