1st Edition

Structure Property Correlations for Nanoporous Materials

By Abhijit Chatterjee Copyright 2010
    356 Pages 97 B/W Illustrations
    by CRC Press

    354 Pages 97 B/W Illustrations
    by CRC Press

    Nanoporous materials are critical to various fields of research, including ion exchange, separation, catalysis, sensor applications, biological molecular isolation, and purification. In addition, they offer new opportunities in such areas as inclusion chemistry, guest-host synthesis, and molecular manipulations and reactions at the nanoscale. In Structure Property Correlations for Nanoporous Materials, pioneering researcher Abhijit Chatterjee guides experimentalists in their design of nanoporous material using computer simulation methodologies.

    The book begins with a comprehensive overview of nanoporous materials. It describes their function, examines their fundamental properties, including catalytic effects and adsorption, demonstrates their importance, explores their applications based on theoretical and experimental studies, and highlights the challenges they pose as well as their future prospects.

    Explores simulation methodologies

    Next, the book moves on to molecular modeling, placing a heavy focus on Monte Carlo simulation. It examines density functional theory (DFT) and local reactivity descriptors. It also discusses the synthesis of nanoporous materials, the structural characterization of materials in terms of chemical composition, spectroscopic analysis, mechanical stability, and porosity; and the design of new nanoporous materials. Dr. Chatterjee explores projected applications and concludes with a discussion of the catalytic activity of nanoporous materials and reaction mechanisms.

    The text is supplemented with experiments and simulation instructions to clarify the theoretical analysis. Conveying the significance of the combination of traditional experimental work and molecular simulation, the book enables experimentalists to achieve better results with less effort.

    Basic Aspects of Nanoporous Materials
    Definition
    Classification
    Key Material of Interest
    Major Applications
    The Challenges
    The Future

    Molecular Modeling
    General Introduction
    Methods
    Monte Carlo Simulation
    Molecular Mechanics
    Molecular Dynamics
    Challenges

    Density Functional Theory
    Basic Wave Mechanics
    Density Matrix
    Chemical Potential
    Modeling of Chemical Bonds
    Challenges
    Future

    Local Reactivity Descriptors
    Electronic Fukui Function
    Nuclear Fukui Function
    Local Softness and Local Hardness
    Philicity

    Synthesis of Nanoporous Material
    Nucleation and Growth
    Screening Raw Material
    Optimizing the Bulk Structure with Varied Composition
    Stability Test with High Temperature and Pressure
    Microscopic Understanding

    Characterization of Nanoporous Materials
    Chemical Composition
    Spectroscopic Analysis
    Mechanical Stability
    Bulk Porosity-Comparison with Adsorption Isotherm

    Surface Activity Measurement
    Surface Area
    Surface Chemistry
    Surface Confinement
    Surface Activity
    Chemisorption / Physisorption
    Surface Characterization: A Comparison with Experimental Tools

    Application of Nanoporous Material
    Photonic Crystals
    Bio-Implant
    Sensor
    Separation

    Catalytic Reaction
    Shape Selectivity
    Chemical Adsorption
    Cracking Reaction
    Transition State Theory

    Appendix
    Index

    Biography

    Abhijit Chatterjee received his Ph. D. from Burdwan University in West Bengal, India. He has travelled around the world and collaborated with many groups in catalysis before settling in Japan as a researcher in the field of computational chemistry. His research interest is focused on density functional theory and its application on different materials especially related to catalysis (zeolite, clay, and oxides).