Structure Property Correlations for Nanoporous Materials

ISBN: 9781138114029 出版年：2010 页码：356 Chatterjee, Abhijit CRC Press

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