**Preface** XIII

	- **Part 2 Molecular Dynamics Theory Beyond Classical Treatment 105**
	- **Part 3 Formation and Dynamics of Nanoparticles 171**

Contents VII

Chapter 18 **Molecular Dynamics Simulation and** 

Chapter 19 **MD Simulation of the Ion Solvation** 

**Conductivity Mechanism in Fast Ionic** 

Kien Ling Khoo and Leonard A. Dissado

**in Methanol-Water Mixtures 399** Ewa Hawlicka and Marcin Rybicki

**Crystals Based on Hollandite NaxCrxTi8-xO16 371**

	- **Part 4 Dynamics of Molecules on Surfaces 253**
	- **Part 5 Dynamics of Ionic Species 339**

VI Contents

Chapter 8 **Antisymmetrized Molecular Dynamics** 

and Qun-yi Zhou

Tomoaki Togashi and Kiyoshi Katō

Chapter 10 **A Molecular Dynamics Study on Au 201** 

Chapter 11 **Gelation of Magnetic Nanoparticles 215** 

Chapter 12 **Inelastic Collisions and Hypervelocity Impacts** 

Y. Navarrete and F. González-Wasaff

**Part 4 Dynamics of Molecules on Surfaces 253** 

Chapter 13 **Recent Advances in Molecular Dynamics Simulations**

Chapter 14 **Molecular Dynamic Simulation of Short Order and** 

Chapter 16 **A Study of the Adsorption and Diffusion Behavior** 

Eldin Wee Chuan Lim

Seda Keskin

and Victor Chentsov

Takashi Tokumasu

Chapter 15 **Molecular Simulation of Dissociation**

Dan Mu and Jian-Quan Li

**Part 5 Dynamics of Ionic Species 339** 

Kah Chun Lau and Brett I. Dunlap

Chapter 17 **The Roles of Classical Molecular** 

**with Bare Nuclear Interactions: Brueckner-AMD,** 

**and Its Applications to Light Nuclei 149** 

**Part 3 Formation and Dynamics of Nanoparticles 171** 

Chapter 9 **Formation and Evolution Characteristics of Nano-Clusters** 

Rang-su Liu, Hai-rong Liu, Ze-an Tian, Li-li Zhou

**(For Large-Scale Systems of 106 Liquid Metal Atoms) 173** 

Yasemin Öztekin Çiftci, Kemal Çolakoğlu and Soner Özgen

**at Nanoscopic Level: A Molecular Dynamics Study 229** G. Gutiérrez, S. Davis, C. Loyola, J. Peralta, F. González,

**of Gas Diffusion in Metal Organic Frameworks 255**

Eduard Pastukhov, Nikolay Sidorov, Andrey Vostrjakov

**Phenomena of Gas Molecule on Metal Surface 307** 

**of a Single Polydimethylsiloxane Chain on a Silicon Surface by Molecular Dynamics Simulation 327**

**Dynamics Simulation in Solid Oxide Fuel Cells 341** 

**Hydrogen Diffusion in the Disordered Metal Systems 281**

Preface

in the field of MD simulations.

transport properties of nanomaterils.

simulations of nuclear structures.

Molecular dynamics (MD) simulations have played increasing roles in our understanding of physical and chemical processes of complex systems and in advancing science and technology. Over the past forty years, MD simulations have made great progress from developing sophisticated theories for treating complex systems to broadening applications to a wide range of scientific and technological fields. The chapters of *Molecular Dynamics* are a reflection of the most recent progress

This is the first book of *Molecular Dynamics* which focuses on the theoretical developments and the applications in nanotechnology and energy. This book is divided into five parts. The first part deals with the development of molecular dynamics theory. Komeiji et al. summarize, in Chapter 1, the advances made in fragment molecular orbital based molecular dynamics, which is the *ab inito* molecular dynamics simulations, to treat large molecular systems with solvent molecules being treated explicitly. In Chapter 2, Wang & Hudson present a new meta-molecular dynamics method, i.e. beyond the conventional MD simulations, that allows monitoring the change of electronic state of the system during the dynamical process. Fukuda & Queyroy discuss in Chapter 3 two numerical techniques, i.e. phase space time-invariant function and numerical integrator, to enhance the MD performance. In Chapter 4, Rosas-García & Sáenz-Tavera provide a summary of MD methods to perform a configurational search of clusters of less than 100 atoms. In Chapter 5, Termentzidis & Merabia describe MD simulations in the calculation of thermal

The second part consists of three chapters that describe MD theory beyond a classical treatment. In Chapter 6, Wong describes a practical ab inito path-integral method, denoted as method, for macromolecules. Chapters 7 and 8, by Rampho and Togashi & Katō, respectively, deal with the asymmetric molecular dynamics

Part III is on nanoparticles. In Chapter 9, Liu et al. provide a detailed description of MD simulations to study liquid metal clusters consisting of up to 106 atoms. In Chapter 10, Çiftci & Özgen provide a MD study of Au clusters on the melting, glass formation, and crystallization processes. Lim provides a MD study of gelation of
