Multiscale Simulation Methods for NanomaterialsRichard B. Ross, Sanat Mohanty John Wiley & Sons, 4 févr. 2008 - 304 pages This book stems from the American Chemical Society symposium, Large Scale Molecular Dynamics, Nanoscale, and Mesoscale Modeling and Simulation: Bridging the Gap, that delved into the latest methodologies and applications for largescale, multiscale, and mesoscale modeling and simulation. It presents real-world applications of simulated and synthesized materials, including organic-, inorganic-, bio-, and nanomaterials, and helps readers determine the best method for their simulation. It gets novices up to speed quickly and helps experienced practitioners discover novel approaches and alternatives. |
Table des matières
| 1 | |
| 9 | |
3 Optimizing the Electronic Properties of Carbon Nanotubes Using Amphoteric Doping | 29 |
4 Using Order and Nanoconfinement to Tailor Semiconducting Polymers A Combined Experimental and Multiscale Computational Study | 47 |
5 Coarse GrainedtoAtomistic Mapping Algorithm A Tool for Multiscale Simulations | 73 |
6 Microscopic Insights into the Dynamics of ProteinSolvent Mixtures | 89 |
7 Mesoscale Simulations of SurfaceModified Nanospheres in Solvents | 127 |
8 Fixing Interatomic Potentials Using Multiscale Modeling Ad Hoc Schemes for Coupling Atomic and Continuum Simulations | 141 |
9 Fully Analytic Implementation of Density Functional Theory for Efficient Calculations on Large Molecules | 157 |
10 Aluminum Nanoparticles Accurate Potential Energy Functions and Physical Properties | 169 |
11 LargeScale Monte Carlo Simulations for Aggregation SelfAssembly and Phase Equilibria | 189 |
12 New QMMM Models for Multiscale Simulation of Phosphoryl Transfer Reactions in Solution | 201 |
13 Modeling the Thermal Decomposition of Large Molecules and Nanostructures | 219 |
14 Predicting Dynamic Mesoscale Structure of Commercially Relevant Surfactant Solutions | 245 |
| 271 | |
Autres éditions - Tout afficher
Multiscale Simulation Methods for Nanomaterials Richard B. Ross,Sanat Mohanty Aucun aperçu disponible - 2008 |
Multiscale Simulation Methods for Nanomaterials Richard B. Ross,Sanat Mohanty Aucun aperçu disponible - 2008 |
Expressions et termes fréquents
1,4-bis(N,N-dimethylamino)naphthalene aggregation algorithm AM1/d-PhoT model analytic potential energy anions atomistic basis set beads behavior bulk cage calculated carbon carbon nanotube centrosymmetry chain charge transfer Chem chemical clusters coarse-grained coefÞcient computed continuum conÞguration coordination number coupling covalent bonds density functional theory Department of Chemistry deÞned effects efÞcient experimental Figure force Þeld fullerenes geometries glycerol grid groups HOMO hydrogen atoms hydrogen bonds hydrolysis inßuence interaction energies Lett LUMO lysozyme MD simulation mechanical MEH-PPV mesoscale mesoscale structure methanol method micelles MNDO/d modiÞed molecular dynamics molecular dynamics simulations monomer Multiscale Simulation nanoparticles nanotube NP-B obtained optimized parameters particles pFA molecule phase phosphate Phys polymer potential energy function predict properties protein protein dynamics proÞles quantum reactions region scale scission self-assembled shown shows signiÞcant solution solvent solvent molecules speciÞc ßow surface surfactant temperature thermal tion trehalose values water molecules Þlms Þrst