Structure Property Correlations for Nanoporous Materials

This book guides experimentalists in their design of nanoporous material using computer simulation methodologies. The book explores molecular modeling, placing a heavy focus on simpler methods such as Monte Carlo simulation and proposing easier technology for the bench chemist. It examines density functional theory (DFT) and local reactivity descriptors. It also discusses the synthesis of nanoporous materials, the structural characterization of materials, and the design of nanoporous materials. Dr. Chatterjee explores projected applications and concludes with a discussion of the catalytic activity of the nanoporous material and the reaction mechanism.

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.