Molecular Modeling Techniques In Material Sciences: 1st Edition (Hardback) book cover

Molecular Modeling Techniques In Material Sciences

1st Edition

By Jörg-Rüdiger Hill, Lalitha Subramanian, Amitesh Maiti

CRC Press

328 pages | 50 B/W Illus.

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Hardback: 9780824724191
pub: 2005-03-30
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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.

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

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

Subject Categories

BISAC Subject Codes/Headings:
SCI013000
SCIENCE / Chemistry / General
SCI013050
SCIENCE / Chemistry / Physical & Theoretical
TEC021000
TECHNOLOGY & ENGINEERING / Material Science