Nano-engineering in Science and Technology: An Introduction to the World of Nano-designThis 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. |
Contents
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 |
| 133 | |
| 139 | |
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Nano-engineering in Science and Technology: An Introduction to the World of ... Michael Rieth No preview available - 2003 |
Common terms and phrases
according Al500 cluster algorithm aluminium aluminium atoms aluminium clusters aluminium surfaces applied Barker potential bulk cell algorithm complex correlation function crystal cubic dependent derived distribution electron ensemble example force computation further illustrated in Fig initio methods interaction potential krypton lattice Lennard-Jones Lennard-Jones Potentials liquid macroscopic MD calculations MD data MD model MD studies mean-square displacement melting temperature meta-stable cluster meta-stable period metals molecular dynamics molecular mechanics Morse potential nano-clusters nano-design nano-engineering nano-machines nanometer nanometer scale nanostructures nanosystems nanotechnology neighbor noble gas oscillations outer shape pair correlation function Pair Potential Approximation parameters particle number periodic boundary conditions phonon phonon density Phys positions potential energy surface pre-melting effect pseudo potential quantum mechanical Rieth Schommers potential Schrödinger equation simple solid SPSM stable cluster stable configuration statistical ensemble statistical mechanics structural transformation structure factor thermal equilibrium Tildesley tion transition values vector wave function