Multiscale simulation methods for nanomaterials / / edited by Richard B. Ross, Sanat Mohanty

• Record Nr.: UNINA9910811948403321
• Pubbl/distr/stampa: Hoboken, N.J., : Wiley-Interscience, c2008
• ISBN: 9786611203849; 9781281203847; 128120384X; 9780470191675; 0470191678; 9781615831739; 1615831738; 9780470191668; 047019166X
• Edizione: [1st ed.]
• Descrizione fisica: 1 online resource (300 p.)
• Classificazione: UM 6000
• Altri autori (Persone): RossRichard B. <1958->; MohantySanat S
• Disciplina: 620.1/1
• Soggetti: Molecular electronics - Simulation methods; Nanotechnology
• Lingua di pubblicazione: Inglese
• Formato: Materiale a stampa
• Livello bibliografico: Monografia
• Note generali: Description based upon print version of record.
• Nota di bibliografia: Includes bibliographical references and index.
• Nota di contenuto: MULTISCALE SIMULATION METHODS FOR NANOMATERIALS; CONTENTS; Contributors; Preface; 1 Overview of Multiscale Simulation Methods for Materials; 2 Influence of Water and Fatty Acid Molecules on Quantum Photoinduced Electron Tunneling in Self-Assembled Photosynthetic Centers of Minimal Protocells; 3 Optimizing the Electronic Properties of Carbon Nanotubes Using Amphoteric Doping; 4 Using Order and Nanoconfinement to Tailor Semiconducting Polymers: A Combined Experimental and Multiscale Computational Study; 5 Coarse Grained-to-Atomistic Mapping Algorithm: A Tool for Multiscale Simulations; 6 Microscopic Insights into the Dynamics of Protein-Solvent Mixtures7 Mesoscale Simulations of Surface-Modified Nanospheres in Solvents; 8 Fixing Interatomic Potentials Using Multiscale Modeling: Ad Hoc ; Schemes for Coupling Atomic and Continuum Simulations; 9 Fully Analytic Implementation of Density Functional Theory for Efficient Calculations on Large Molecules; 10 Aluminum Nanoparticles: Accurate Potential Energy Functions and Physical Properties; 11 Large-Scale Monte Carlo Simulations for Aggregation, Self-Assembly, and Phase Equilibria; 12 New QM/MM Models for Multiscale Simulation of Phosphoryl Transfer Reactions in Solution13 Modeling the Thermal Decomposition of Large Molecules and Nanostructures; 14 Predicting Dynamic Mesoscale Structure of Commercially Relevant Surfactant Solutions; Index
• Sommario/riassunto: 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 alte