Nanomaterials: Design and Simulation
Perla Balbuena, Jorge M. Seminario
Elsevier, Nov 2, 2006 - Technology & Engineering - 328 pages
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.
* Provides an overview of approaches that have been developed for designing nano-structured or molecularly-structured materials.
* This volume covers several aspects of the simulation and design of nanomaterials analyzed by a selected group of active researchers in the field.
* Looks at how the advancement of computational tools have enabled nanoscopic prediction of physical and chemical properties
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Chapter 2 Structural Properties of Pure and Binary Nanoclusters Investigated by Computer Simulations
Chapter 3 Computer Simulation of the SolidLiquid Phase Transition in Alkali Metal Nanoparticles
Chapter 4 Multiscale Modeling of the Synthesis of Quantum Nanodots and their Arrays
Chapter 5 Structural Characterization of Nano and Mesoporous Materials by Molecular Simulations
Chapter 6 Hydrogen Adsorption in Corannulenebased Materials
Structural Energetic and Reactivity Aspects of Singlewalled Carbon Nanotubes
Chapter 9 Modeling and Simulations of Carbon Nanotubes
Chapter 10 NanoConfined Water
Chapter 11 Ab Initio Simulations of Photoinduced MoleculeSemiconductor Electron Transfer
Chapter 12 NanoParticulate Photocatalysts for Overall Water Splitting under Visible Light
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1,5-biscorannulenecyclophane adiabatic adsorbed adsorption adsorption isotherms alizarin armchair band basis set behavior benzorods bond lengths bulk calculations carbon atoms carbon nanotubes catechol cell Chem chemical chiral chromophore clusters computational configuration confined water corannulene corannulene molecules corresponding density density functional theory diameter dimer doping Dresselhaus effects electronic structure experimental data fullerene GCMC geometry global graphene graphite H2 uptake hydrogen adsorption hydrogen molecules hydrogen uptake icosahedral increases initio interaction interface isomers isotherms J. M. Seminario Langmuir layers Lett lithium atoms materials MD simulations mechanism melting metal method micelles molecular dynamics nanodots nanorods observed obtained OFDFT optimized orbitals parameters phase photocatalyst photoexcited Phys pore potential energy premelting pressure properties pyramidalization angles quantum reaction semiconductor shown in Figure shows single-wall stability Stone–Wales defect surfactant SW defect SWCNs SWNTs temperature theoretical thermal TiO2 transition tube water adsorption water confined water molecules