Molecular Dynamics Simulation: Fundamentals and Applications

ISBN-13: 9780128164198 / Angielski / Miękka / 2022 / 400 str.

Kun Zhou; Bo Liu

Spis treści

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

O autorze

Kun Zhou is an Associate Professor at the School of Mechanical and Aerospace Engineering, Nanyang Technological University (NTU), Singapore. His research interests focus on mechanics of materials, modelling and simulation and additive manufacturing and he has published one book and over 380 journal articles. He has founded the journal Smart Manufacturing and serves as its Editor-in-Chief. He has also co-founded the journal of Micromechanics and molecular physics and serves as its Co Editor-in-Chief. Bo Liu is an Associate Professor at the School of Mechanical and Vehicle Engineering, Hunan University, China. He obtained his Ph.D. from Nanyang Technological University in 2015 and subsequently worked there as a postdoctoral fellow in Nanyang Environment and Water Research Institute for two years. He has rich experience in MD simulation and has published over 40 journal articles in the field of atomistic modeling.