An introduction to the procedures, techniques, problems and difficulties of computational nano-engineering and design. The reader is given the scientific background information step by step, for an easy reconstruction of the explanations. The focus is laid on the molecular dynamics method, which is well suited for explaining the topic to the reader with just a basic knowledge of physics. Results and conclusions of detailed nano-engineering studies are presented in an instructive style. In summary, the text is designed to put readers immediately in a position to take their first steps in the field of computational nano-engineering and design.
Author(s): Michael Rieth
Publisher: World Scientific Publishing Co., Inc.
Year: 2003
Language: English
Pages: 163
Tags: Специальные дисциплины;Наноматериалы и нанотехнологии;Физика наноразмерных систем;
Preface......Page 6
Contents......Page 10
Introduction......Page 13
2.1 Quantum Mechanical Treatment of the Many-Particle Problem......Page 19
2.2 Potential Energy Surface......Page 22
2.3 Pair Potential Approximation......Page 24
2.4 Advantages and Limitations of the Pair Potential Approximation......Page 25
2.5 Phenomenological Potentials......Page 27
2.6 Pseudo Potentials......Page 34
2.7 Many-Body Potentials......Page 41
Molecular Dynamics......Page 45
3.1 Models for Molecular Dynamics Calculations......Page 47
3.2 Visualization Techniques......Page 60
3.3 Solution of the Equations of Motion......Page 63
3.4 E cient Force Field Computation......Page 71
3.5 Implementation......Page 77
4.1 Thermal Stability......Page 79
4.2 Basic Material Properties......Page 82
4.4 Mean Values and Correlation Functions......Page 87
Nano-Engineering | Studies and Conclusions......Page 103
5.1 Functional Nanostructures......Page 104
5.2 Nano-Machines......Page 108
5.3 Nano-Clusters......Page 114
5.4 Stimulated Nano-Cluster Transformations......Page 134
5.5 Analogy Considerations......Page 137
5.6 The Bifurcation Phenomenon at the Nanometer Scale......Page 139
5.7 Analogies to Biology......Page 140
5.8 Final Considerations......Page 141
Bibliography......Page 145
Index......Page 151