Nanomaterials: Design and Simulation

Perla B. Balbuena and Jorge M. Seminario (Eds.)9780444528261, 0444528261

Over the past few decades, several approaches have been developed for designing nano-structured or molecularly-structured materials. These advances have revolutionized practically all fields of science and engineering, providing an additional design variable, the feature size of the nano-structures, which can be tailored to provide new materials with very special characteristics. Nanomaterials: Design and Simulation explores the role that such advances have made toward a rational design of nanostructures and covers a variety of methods from ab initio electronic structure techniques, ab initio molecular dynamics, to classical molecular dynamics, also being complemented by coarse-graining and continuum methods. Also included is an overview of how the development of these computational tools has enabled the possibility of exploring nanoscopic details and using such information for the prediction of physical and chemical properties that are not always possible to be obtained experimentally.

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Table of contents :
Content:
Preface
Page vii
Perla B. Balbuena, Jorge M. Seminario

Chapter 1 Electrical characteristics of bulk-molecule interfaces Original Research Article
Pages 1-33
Perla B. Balbuena, Lina R. Saenz, Carolina Herrera, Jorge M. Seminario

Chapter 2 Structural properties of pure and binary nanoclusters investigated by computer simulations Original Research Article
Pages 35-58
Giulia Rossi, Riccardo Ferrando

Chapter 3 Computer simulation of the solid-liquid phase transition in alkali metal nanoparticles Original Research Article
Pages 59-83
Andrés Aguado, José M. López

Chapter 4 Multiscale modeling of the synthesis of quantum nanodots and their arrays Original Research Article
Pages 85-99
Narayan Adhikari, Xihong Peng, Azar Alizadeh, Saroj Nayak, Sanat K. Kumar

Chapter 5 Structural characterization of nano- and mesoporous materials by molecular simulations Original Research Article
Pages 101-126
Lourdes F. Vega

Chapter 6 Hydrogen adsorption in corannulene-based materials Original Research Article
Pages 127-166
Yingchun Zhang, Lawrence G. Scanlon, Perla B. Balbuena

Chapter 7 Toward nanomaterials: Structural, energetic and reactivity aspects of single-walled carbon nanotubes Original Research Article
Pages 167-199
T.C. Dinadayalane, Jerzy Leszczynski

Chapter 8 Thermal stability of carbon nanosystems: Molecular-dynamics simulations Original Research Article
Pages 201-226
Şakir Erkoç, Osman Bariş Malcıoğlu, Emre Taşcı

Chapter 9 Modeling and simulations of carbon nanotubes Original Research Article
Pages 227-244
Alper Buldum

Chapter 10 Nano-confined water Original Research Article
Pages 245-274
Alberto Striolo

Chapter 11 Ab initio simulations of photoinduced molecule-semiconductor electron transfer Original Research Article
Pages 275-300
Walter R. Duncan, William Stier, Oleg V. Prezhdo

Chapter 12 Nano-particulate photocatalysts for overall water splitting under visible light Original Research Article
Pages 301-315
Kazuhiko Maeda, Kazunari Domen

Index
Pages 317-319