Structure Property Correlations for Nanoporous Materials: 1st Edition (Paperback) book cover

Structure Property Correlations for Nanoporous Materials

1st Edition

By Abhijit Chatterjee

CRC Press

354 pages | 97 B/W Illus.

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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.

Table of Contents

Basic Aspects of Nanoporous Materials



Key Material of Interest

Major Applications

The Challenges

The Future

Molecular Modeling

General Introduction


Monte Carlo Simulation

Molecular Mechanics

Molecular Dynamics


Density Functional Theory

Basic Wave Mechanics

Density Matrix

Chemical Potential

Modeling of Chemical Bonds



Local Reactivity Descriptors

Electronic Fukui Function

Nuclear Fukui Function

Local Softness and Local Hardness


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




Catalytic Reaction

Shape Selectivity

Chemical Adsorption

Cracking Reaction

Transition State Theory



About the Author

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).

Subject Categories

BISAC Subject Codes/Headings:
SCIENCE / Chemistry / General
SCIENCE / Chemistry / Industrial & Technical