Molecular Modeling Techniques In Material Sciences  book cover
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Molecular Modeling Techniques In Material Sciences



ISBN 9780824724191
Published March 30, 2005 by CRC Press
328 Pages - 50 B/W Illustrations

 
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Book Description

Increasingly useful in materials research and development, molecular modeling is a method that combines computational chemistry techniques with graphics visualization for simulating and predicting the structure, chemical processes, and properties of materials.

Molecular Modeling Techniques in Materials Science explores the impact of using molecular modeling for various simulations in industrial settings. It provides an overview of commonly used methods in atomistic simulation of a broad range of materials, including oxides, superconductors, semiconductors, zeolites, glass, and nanomaterials. The book presents information on how to handle different materials and how to choose an appropriate modeling method or combination of techniques to better predict material behavior and pinpoint effective solutions. Discussing the advantages and disadvantages of various approaches, the authors develop a framework for identifying objectives, defining design parameters, measuring accuracy/accounting for error, validating and assessing various data collected, supporting software needs, and other requirements for planning a modeling project. The book integrates the remarkable developments in computation, such as advanced graphics and faster, cheaper workstations and PCs with new advances in theoretical techniques and numerical algorithms.

Molecular Modeling Techniques in Materials Science presents the background and tools for chemists and physicists to perform in-silico experiments to understand relationships between the properties of materials and the underlying atomic structure.  These insights result in more accurate data for designing application-specific materials that withstand real process conditions, including hot temperatures and high pressures.

Table of Contents

Scope of Materials Modeling


Introduction
Theoretical Methods
Getting Started on a Modeling Project
General Structure of Molecular Modeling Programs
Computer Hardware
Software Related to Materials Modeling

Metal Oxides


Introduction
Electronic Structure Methods
Force Field Methods

Microporous Materials


Introduction
Ab Initio and Density Functional Methods
Force Field Calculations
A Case Study — Methanol Adsorption on Bridging Hydroxyl Groups

Glass


Introduction
Simulation of Silica Glass
Alkali Silicate Glasses
Aluminosilicate, Borosilicate and Other Glasses
Simulation of Glass Surface and Diffusion
Calculation of Glass Properties

Semiconductors and Superconductors


Semiconductors
Superconductors

Nanomaterials


Introduction
Carbon Nanotubes (CNTs)
Nanowires and Nanoribbons

Theoretical Background


Quantum Chemistry
Vibrational Spectra
Statistical Mechanics
Molecular Mechanics
Combining Quantum Mechanics and Force Fields ΠEmbedding
Monte Carlo Calculations
Molecular Dynamics Calculations
Grand Canonical Molecular Dynamics
Appendix
Common Abbreviations in Computational Chemistry
Basis Set Naming Conventions
Atomic Units
References
Index

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Reviews

“…A timely addition to the growing literature on molecular-level modeling of materials. … Especially useful to researchers doing molecular modeling … Nicely organized for readers who want to focus in quickly on a topic of interest. … a welcome and useful addition to university and industrial libraries. ...”
—Randall Q. Snurr in Wiley Angewandte Chemie,  March 2005

“… Defines an extremely wide scope. A variety of topics, including (heterogeneous) catalysis...materials synthesis...the determination of properties...as well as a large number of different simulation methods. … A large number of up-to-date references allow readers to dig deeper. … Overall, this is a nice book especially for materials scientists...interested in the potential of current modeling techniques. …”
—Dr. Rochus Schmid, Lehrstuhl fur Anorganische Chemie II Ruhr-Universitat Bochum, Germany, in Chemphyshem, 2006

“...Books specifically oriented towards the selection of the appropriate modeling approach for a problem at hand are rare. … This outstanding text contains a wealth of useful information that has great utility and practical value for any practitioner in the field of material modeling. The authors have done a very good job in presenting a rich body of up-to-date, but not overwhelming, information … a worthwhile addition to any library and can be recommended for all chemists, chemical engineers and materials scientists interested in the design of materials having targeted properties. ”
—Professor Marie-Francoise Reyniers, Chemical Engineering Department, Ghent University, Belgium, in Chemical Engineering Research and Design, 2006, 84(A5): 416-417

“… defines an extremely wide scope. A variety of topics, including (heterogeneous) catalysis, any kind of materials synthesis, as well as the determination of properties of bulk and surface or nanosized systems could be included as well as a large number of different simulation methods. … A large number of up-to-date references allow to dig deeper. … Overall, this is a nice book especially for materials scientists (from industrial R&D departments) who are interested in the potential of current modeling techniques. …”
—Dr. Rochus Schmid, Lehrstuhl fur Anorganische Chemie II Ruhr-Universitat Bochum, Germany, in Chemphyshem, 2006
 “Several books on molecular modeling have appeared in the last decade, but books specifically oriented towards the selection of the appropriate modeling approach for a problem at hand are rare. The authors’ incentive for writing the book is to promote the applications of molecular modeling techniques to industrial problems. … The book focuses on providing information on the various methods used in atomistic micro-scale modeling of a wide variety of materials such as oxides, microporous materials, glasses, super- and semiconductors and nanomaterials. … this outstanding text contains a wealth of useful information that has great utility and practical value for any practitioner in the field of material modeling. The authors have done a very good job in presenting a rich body of up-to-date, but not overwhelming, information on methods ranging from quantum chemical calculation of the electronic structure of molecules to classical mechanical simulation of the dynamical properties of many atom systems. … An extensive list of references is given at the end of the book. Throughout the book, the reader will find illustrations to supplement the text. … In summary, the book is a worthwhile addition to any library and can be recommended for all chemists, chemical engineers and materials scientists interested in the design of materials having targeted properties. ”
—Professor Marie-Francoise Reyniers, Chemical Engineering Department, Ghent University, Belgium, in Chemical Engineering Research and Design, 2006, 84(A5): 416-417
n extremely wide scope. A variety of topics, including (heterogeneous) catalysis, any kind of materials synthesis, as well as the determination of properties of bulk and surface or nanosized systems could be included as well as a large number of different simulation methods. … A large number of up-to-date references allow to dig deeper. … Overall, this is a nice book especially for materials scientists (from industrial R&D departments) who are interested in the potential of current modeling techniques. …”
—Dr. Rochus Schmid, Lehrstuhl fur Anorganische Chemie II Ruhr-Universitat Bochum, Germany, in Chemphyshem, 2006
 “Several books on molecular modeling have appeared in the last decade, but books specifically oriented towards the selection of the appropriate modeling approach for a problem at hand are rare. The authors’ incentive for writing the book is to promote the applications of molecular modeling techniques to industrial problems. … The book focuses on providing information on the various methods used in atomistic micro-scale modeling of a wide variety of materials such as oxides, microporous materials, glasses, super- and semiconductors and nanomaterials. … this outstanding text contains a wealth of useful information that has great utility and practical value for any practitioner in the field of material modeling. The authors have done a very good job in presenting a rich body of up-to-date, but not overwhelming, information on methods ranging from quantum chemical calculation of the electronic structure of molecules to classical mechanical simulation of the dynamical properties of many atom systems. … An extensive list of references is given at the end of the book. Throughout the book, the reader will find illustrations to supplement the text. … In summary, the book is a worthwhile addition to any library and can be recommended for all chemists, chemical engineers and materials scientists interested in the design of materials having targeted properties. ”
—Professor Marie-Francoise Reyniers, Chemical Engineering Department, Ghent University, Belgium, in Chemical Engineering Research and Design, 2006, 84(A5): 416-417