Open access peer-reviewed Edited volume

Molecular Dynamics

Theoretical Developments and Applications in Nanotechnology and Energy

Edited by Lichang Wang

Southern Illinois University Carbondale, United States of America

Molecular Dynamics is a two-volume compendium of the ever-growing applications of molecular dynamics simulations to solve a wider range of scientific and engineering challenges. The contents illustrate the rapid progress on molecular dynamics simulations in many fields of science and technology, such as nanotechnology, energy research, and biology, due to the advances of new dynamics theories and the extraordinary power of today's computers. This first book begins with a general description of underlying theories of molecular dynamics simulations and provides extensive coverage of molecular dynamics simulations in nanotechnology and energy. Coverage of this book includes: Recent advances of molecular dynamics theory Formation and evolution of nanoparticles of up to 106 atoms Diffusion and dissociation of gas and liquid molecules on silicon, metal, or metal organic frameworks Conductivity of ionic species in solid oxides Ion solvation in liquid mixtures Nuclear structures

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Open access peer-reviewed

1. Recent Advances in Fragment Molecular Orbital-Based Molecular Dynamics (FMO-MD) Simulations

By Yuto Komeiji, Yuji Mochizuki, Tatsuya Nakano and Hirotoshi Mori

62259

Open access peer-reviewed

2. Advanced Molecular Dynamics Simulations on the Formation of Transition Metal Nanoparticles

By Lichang Wang and George A. Hudson

12540

Open access peer-reviewed

3. Numerical Integration Techniques Based on a Geometric View and Application to Molecular Dynamics Simulations

By Ikuo Fukuda and Séverine Queyroy

1163

Open access peer-reviewed

4. Application of Molecular Dynamics Simulation to Small Systems

By Víctor M. Rosas-García and Isabel Sáenz-Tavera

2728

Open access peer-reviewed

5. Molecular Dynamics Simulations and Thermal Transport at the Nano-Scale

By Konstantinos Termentzidis and Samy Merabia

23623

Open access peer-reviewed

6. Developing a Systematic Approach for Ab Initio Path-Integral Simulations

By Kin-Yiu Wong

1995

Open access peer-reviewed

7. Antisymmetrized Molecular Dynamics and Nuclear Structure

By Gaotsiwe J. Rampho and Sofianos A. Sofianos

1263

Open access peer-reviewed

8. Antisymmetrized Molecular Dynamics with Bare Nuclear Interactions: Brueckner-AMD, and Its Applications to Light Nuclei

By Tomoaki Togashi and Kiyoshi Katō

1341

Open access peer-reviewed

9. Formation and Evolution Characteristics of Nano-Clusters (For Large-Scale Systems of 106 Liquid Metal Atoms)

By Rang-su Liu, Hai-rong Liu, Ze-an Tian, Li-li Zhou and Qun-yi Zhou

11289

Open access peer-reviewed

10. A Molecular Dynamics Study on Au

By Yasemin Öztekin Çiftci, Kemal Çolakoğlu and Soner Özgen

1386

Open access peer-reviewed

11. Gelation of Magnetic Nanoparticles

By Eldin Wee Chuan Lim

21987

Open access peer-reviewed

12. Inelastic Collisions and Hypervelocity Impacts at Nanoscopic Level: A Molecular Dynamics Study

By G. Gutierrez, S. Davis, C. Loyola, J. Peralta, F. Gonzalez, Y. Navarrete and F. Gonzalez-Wasaff

11958

Open access peer-reviewed

13. Recent Advances in Molecular Dynamics Simulations of Gas Diffusion in Metal Organic Frameworks

By Seda Keskin

12844

Open access peer-reviewed

14. Molecular Dynamic Simulation of Short Order and Hydrogen Diffusion in the Disordered Metal Systems

By Eduard Pastukhov, Nikolay Sidorov, Andrey Vostrjakov and Victor Chentsov

2454

Open access peer-reviewed

15. Molecular Simulation of Dissociation Phenomena of Gas Molecule on Metal Surface

By Takashi Tokumasu

1671

Open access peer-reviewed

16. A Study of the Adsorption and Diffusion Behavior of a Single Polydimethylsiloxane Chain on a Silicon Surface by Molecular Dynamics Simulation

By Dan Mu and Jian-Quan Li

1424

Open access peer-reviewed

17. The Roles of Classical Molecular Dynamics Simulation in Solid Oxide Fuel Cells

By Kah Chun Lau and Brett I. Dunlap

2210

Open access peer-reviewed

18. Molecular Dynamics Simulation and Conductivity Mechanism in Fast Ionic Crystals Based on Hollandite NaxCrxTi8-xO16

By Kien Ling Khoo and Leonard A. Dissado

12018

Open access peer-reviewed

19. MD Simulation of the Ion Solvation in Methanol-Water Mixtures

By Ewa Hawlicka and Marcin Rybicki

12297

Edited volume and chapters are indexed in

  • Worldcat
  • OpenAIRE
  • Google Scholar
  • AZ ebsco
  • Base
  • CNKI
  • IET Inspec
  • BKCI

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38450total chapter downloads

36Web of Science citations

16Crossref citations

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