Nano-engineering in Science and Technology: An Introduction to the World of Nano-design

Voorkant
World Scientific, 2003 - 151 pagina's
This important book provides a vivid introduction to the procedures, techniques, problems and difficulties of computational nano-engineering and design. The reader is given step by step the scientific background information, 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 book puts readers immediately in a position to take their first steps in the field of computational nano-engineering and design.
 

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Inhoudsopgave

Introduction
1
Interatomic Potentials
7
22 Potential Energy Surface
10
23 Pair Potential Approximation
12
24 Advantages and Limitations of the Pair Potential Approximation
13
25 Phenomenological Potentials
15
251 Buckingham Potentials
16
252 Morse Potentials
17
35 Implementation
65
Characterization of NanoSystems
67
42 Basic Material Properties
70
43 Wear at the Nanometer Level
75
441 Ensemble Theory
77
442 Pair Correlation Function
79
443 MeanSquare Displacement
81
444 Velocity AutoCorrelation Function
83

253 LennardJones Potentials
18
254 Barker Potentials for Krypton and Xenon
20
26 Pseudo Potentials
22
261 Schommers Potential for Aluminium
27
27 ManyBody Potentials
29
Molecular Dynamics
33
31 Models for Molecular Dynamics Calculations
35
311 Initial Values
36
312 Isothermal Equilibration
41
313 Boundaries
43
314 NanoDesign and NanoConstruction
46
32 Visualization Techniques
48
33 Solution of the Equations of Motion
51
331 Verlet Algorithms
53
332 NordsieckGear PredictorCorrector
54
333 Assessment of the Integration Algorithms
57
334 Other Methods
58
34 Efficient Force Field Computation
59
342 List Method
60
343 Cell Algorithms
61
344 SPSM Procedure
62
345 Discussion
64
445 Generalized Phonon Density of States
85
446 Structure Factor
87
447 Additional Remarks
90
NanoEngineering Studies and Conclusions
91
51 Functional Nanostructures
92
52 NanoMachines
96
53 NanoClusters
102
531 Structural Examinations
103
532 Dynamics of the Aloo States
108
533 Influence of the Initial Conditions
110
534 Influence of the Initial Temperature
112
536 Influence of the Outer Shape and Cluster Size
113
537 Influence of the Interaction Potential Material
119
538 Conclusions
120
54 Stimulated NanoCluster Transformations
122
55 Analogy Considerations
125
56 The Bifurcation Phenomenon at the Nanometer Scale
127
57 Analogies to Biology
128
58 Final Considerations
129
Bibliography
133
Index
139
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