Molecular Dynamics Study of Nano-structures - Investigation of Mechanical Properties

Nowadays, by improving the abilities of computers molecular modeling has become a powerful technique in computational chemistry with ever-increasing practical interests. At the moment, using effective algorithms along with powerful processors enables us to simulate systems including thousands atoms up to several microseconds. However, finding a balance between the computational costs and reliable results still remains a challenge. Two general approaches help us to reveal the behavior of these systems: quantum mechanics and molecular dynamics calculations. Molecular dynamics (MD) studies the motion of a set of interacting atoms, molecules or particles. MD can extract experimental observables from the dynamics of the system by investigating the system motion.

About the author

M.D. Ganji is an Associate Professor of Nanochemistry at Islamic Azad University of Pharmaceutical Science in Tehran, Iran. His research interests are nano-scale simulations (DFT, NEGF-DFT, TD-DFT, MD and GCMC).

Product details

• Authors: Masou Darvish Ganji, Masoud Darvish Ganji, Dehghan, Maziar Dehghan, Farzane Memarian, Farzaneh Memarian
• Publisher: LAP Lambert Academic Publishing
• Languages: English, German
• Product format: Paperback / Softback
• Released: 04.10.2016
• EAN: 9783659925566
• ISBN: 978-3-659-92556-6
• No. of pages: 96
• Dimensions: 150 mm x 220 mm x 6 mm
• Weight: 162 g
• Subject: Natural sciences, medicine, IT, technology > Physics, astronomy > Mechanics, acoustics