Molecular Dynamic Simulation for Engineering and Materials 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 materialsProvides a thorough overview of the theory behind molecular dynamics simulationApplies Molecular dynamic simulation to a broad range of mechanical, thermal, and mass transport problems INDICE: 1. Fundamentals of classical molecular dynamics (MD) simulation 2. Potential energy functions 3. MD simulation control 4. Advanced quantum-mechanics MD and coarse-grained MD5. Application of MD simulation in mechanical problems6. Application of MD simulation in thermal problems7. Application of MD simulation in mass transport problems8. Application of MD simulation in molecular absorption/desorption problems
- ISBN: 978-0-12-816419-8
- Editorial: Academic Press
- Encuadernacion: Rústica
- Páginas: 400
- Fecha Publicación: 01/07/2020
- Nº Volúmenes: 1
- Idioma: Inglés