Molecular Dynamics Simulation 1st Edition by Kun Zhou, Bo Liu ISBN 9780128164198 0128164190

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Product details:

ISBN 10: 0128164190
ISBN 13: 9780128164198
Author: Kun Zhou, Bo Liu

Molecular Dynamic Simulation: Fundamentals and Applications explains the basic principles of MD simulation and explores its recent developments and roles in advanced modeling approaches.

The implementation of MD simulation and its application to various aspects of materials science and engineering including mechanical, thermal, mass transportation, and physical/chemical reaction problems are illustrated. Innovative modeling techniques that apply MD to explore the mechanics of typical nanomaterials and nanostructures and to characterize crystalline, amorphous, and liquid systems are also presented.

The rich research experience of the authors in MD simulation will ensure that the readers are provided with both an in-depth understanding of MD simulation and clear technical guidance.

Provides a comprehensive overview of the underlying theories of molecular dynamics (MD) simulation

Presents application-based examples pertaining to a broad range of mechanical, thermal, and mass transport problems

Explores innovative modeling techniques for simulating typical nanomaterials and nanostructures and for characterizing crystalline, amorphous, and liquid systems

Molecular Dynamics Simulation 1st Edition Table of contents:

Chapter 1. Fundamentals of classical molecular dynamics simulation

Abstract

1.1 Introduction

1.2 Fundamentals of molecular dynamics simulation

1.3 Hardware and software for MD simulation

References

Chapter 2. Potential energy functions

Abstract

2.1 The Born–Oppenheimer assumption

2.2 Potential energy functions for different materials

References

Chapter 3. Control techniques of molecular dynamics simulation

Abstract

3.1 Types of constraints in molecular dynamics simulation

3.2 Thermodynamic ensembles

3.3 Temperature control

3.4 Pressure control

3.5 Boundary conditions

3.6 Rigid bond constraints

References

Chapter 4. Advanced ab initio molecular dynamics and coarse-grained molecular dynamics

Abstract

4.1 Motivations for the development of advanced molecular dynamics simulation methods

4.2 Ab initio molecular dynamics

4.3 Coarse-grained molecular dynamics

References

Chapter 5. Application of molecular dynamics simulation in mechanical problems

Abstract

5.1 Role of molecular dynamics simulation in modeling the mechanical properties of materials

5.2 Tensile, compressive, and shear tests

5.3 Nanoindentation and nanoscratching tests

5.4 Tribological behaviors

5.5 Interfacial effects in nanocomposites

5.6 Defect effects

References

Chapter 6. Application of molecular dynamics simulation in thermal problems

Abstract

6.1 Demand for understanding the thermal properties of nanomaterials

6.2 Molecular dynamics simulation methods for thermal conductivity calculation

6.3 Molecular dynamics simulation of interfacial thermal transport

6.4 Thermal rectification effects

References

Chapter 7. Application of molecular dynamics simulation in mass transport problems

Abstract

7.1 Fluids in nanoconfinement

7.2 Nanofiltration with porous thin films

7.3 Liquid–vapor phase transition

References

Chapter 8. Application of molecular dynamics simulation in other problems

Abstract

8.1 Reactive molecular dynamics simulations

8.2 Irradiation processes

8.3 Material crystallization

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Tags: Kun Zhou, Bo Liu, Molecular Dynamics Simulation