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Nanomaterials = design and simulation /

Record Type:	Electronic resources : Monograph/item
Title/Author:	Nanomaterials/ edited by Perla B. Balbuena, Jorge M. Seminario.
Reminder of title:	design and simulation /
other author:	Balbuena, Perla B.
Published:	Amsterdam ;Elsevier, : 2007.,
Description:	vii, 319 p. :ill. (some col.) ; : 25 cm.;
Series:	Theoretical and computational chemistry,
Subject:	Nanostructured materials - Design. -
Online resource:	An electronic book accessible through the World Wide Web; click for information
ISBN:	9780444528261

Nanomaterials = design and simulation /
Nanomaterialsdesign and simulation /[electronic resource] :edited by Perla B. Balbuena, Jorge M. Seminario. - 1st ed. - Amsterdam ;Elsevier,2007. - vii, 319 p. :ill. (some col.) ;25 cm. - Theoretical and computational chemistry,181380-7323 ;.

Includes bibliographical references and index.

1. Electrical Characteristics of Bulk-Molecule Interfaces (P.B. Balbuena <IT>et al</IT>.). -- 2. Structural Properties of Pure and Binary Nanoclusters Investigated by Computer Simulations -- (G. Rossi, R. Ferrando). -- 3. Computer Simulation of the Solid-Liquid Phase Transition in Alkali Metal Nanoparticles -- (A. Aguado, J. Lopez). -- 4. Multiscale Modeling of Quantum Nanodots and their Arrays (Narayan Adhikari <IT>et al</IT>.). -- 5. Structural Characterization of Nano- and Mesoporous Materials by Molecular Simulations -- (L.F. Vega). -- 6. Hydrogen Adsorption in Corannulene-Based Materials (Yingchun Zhang <IT>et al</IT>.). -- 7. Toward Nanomaterials: Structural, Energetic and Reactivity Aspects of Single-Walled Carbon -- Nanotubes (T.C. Dinadayalane, J. Leszczynski). -- 8. Thermal Stability of Carbon Nanosystems: Molecular-Dynamics Simulations (&Scedil;akir Erko�c). -- 9. Modeling and Simulation of Carbon Nanotubes (A. Buldum). -- 10. Nano-Confined Water (A. Striolo). -- 11. Ab Initio Simulations of Photoinduced Molecule-Semiconductor Electron Transfer (W.R. -- Duncan <IT>et al</IT>.). -- 12. Nano Particulated Photocatalysts for Overall Water Splitting under Visible Light (Kazuhiko -- Maeda, Kazunari Domen).

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.

Electronic reproduction.
Amsterdam :
Elsevier Science & Technology,
2007.

Mode of access: World Wide Web.

ISBN: 9780444528261

Source: 116957:117057Elsevier Science & Technologyhttp://www.sciencedirect.comSubjects--Topical Terms:

291992
Nanostructured materials
--Design.Index Terms--Genre/Form:

96803
Electronic books.

LC Class. No.: TA418.9.N35 / N258 2007eb

Dewey Class. No.: 620.1/1

Nanomaterials = design and simulation /
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300 $a vii, 319 p. : $b ill. (some col.) ; $c 25 cm.
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504 $a Includes bibliographical references and index.
505 0 $a 1. Electrical Characteristics of Bulk-Molecule Interfaces (P.B. Balbuena <IT>et al</IT>.). -- 2. Structural Properties of Pure and Binary Nanoclusters Investigated by Computer Simulations -- (G. Rossi, R. Ferrando). -- 3. Computer Simulation of the Solid-Liquid Phase Transition in Alkali Metal Nanoparticles -- (A. Aguado, J. Lopez). -- 4. Multiscale Modeling of Quantum Nanodots and their Arrays (Narayan Adhikari <IT>et al</IT>.). -- 5. Structural Characterization of Nano- and Mesoporous Materials by Molecular Simulations -- (L.F. Vega). -- 6. Hydrogen Adsorption in Corannulene-Based Materials (Yingchun Zhang <IT>et al</IT>.). -- 7. Toward Nanomaterials: Structural, Energetic and Reactivity Aspects of Single-Walled Carbon -- Nanotubes (T.C. Dinadayalane, J. Leszczynski). -- 8. Thermal Stability of Carbon Nanosystems: Molecular-Dynamics Simulations (&Scedil;akir Erko�c). -- 9. Modeling and Simulation of Carbon Nanotubes (A. Buldum). -- 10. Nano-Confined Water (A. Striolo). -- 11. Ab Initio Simulations of Photoinduced Molecule-Semiconductor Electron Transfer (W.R. -- Duncan <IT>et al</IT>.). -- 12. Nano Particulated Photocatalysts for Overall Water Splitting under Visible Light (Kazuhiko -- Maeda, Kazunari Domen).
520 $a 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.
533 $a Electronic reproduction. $b Amsterdam : $c Elsevier Science & Technology, $d 2007. $n Mode of access: World Wide Web. $n System requirements: Web browser. $n Title from title screen (viewed on Aug. 2, 2007). $n Access may be restricted to users at subscribing institutions.
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