1st Edition
Structure Property Correlations for 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).
