Description
Book SynopsisMetal-organic frameworks (MOFs) have emerged as a new family of nanoporous materials. With an enormous choice of inorganic/organic building blocks, MOFs possess a wide range of surface area, pore size, and functionality and, thus, have been considered versatile materials for many potential applications. This book presents a broad collection of recent modeling studies in the field of MOFs toward potential engineering applications, such as gas storage/separation, carbon capture, catalysis, water purification, and drug delivery.
Trade Review"The worldwide community of chemists and chemical engineers is grateful to the authors of these assembled articles and especially to Jianwen Jiang for his diligent service as editor of this timely volume."
—Prof. John Prausnitz, University of California, Berkeley, USA
"The importance of metal–organic frameworks has grown explosively in the past decade, and molecular modeling is playing an important role in this development. This timely book contains reviews by many of the leading modeling researchers in this field and will be essential reading for those interested in this important and rapidly growing field."
—Prof. Randall Q. Snurr, Northwestern University, USA
"In this comprehensive, information-packed edited volume, Jianwen Jiang brings together a collection of chapters on different aspects of modeling metal-organic frameworks. The volume is required reading for researchers interested in this novel class of materials for adsorption, gas separation, and catalysis."
—Prof. A. Z. Panagiotopoulos, Princeton University, USA
"This 13-chapter book introduces high-priority subjects on metal-organic frameworks such as their structure and adsorption, separation, and catalytic properties. The unique approach of this book is that these key subjects are overviewed from chemical engineering modeling approaches using various examples with less technical modeling languages. To enable better understanding, the fundamental concepts are well arranged in every chapter, and this book should be helpful to design new MOF families for a specific application on a solid scientific basis."
—Prof. Katsumi Kaneko, Shinshu University, Japan
Table of ContentsComputational Approaches to the Design, Crystal Structure Prediction, and Structure-Property Relationships of Metal-Organic Frameworks. On the Application of Classical Molecular Simulations of Adsorption in Metal-Organic Frameworks. Modeling the Adsorption of Small Molecules at Coordinatively Unsaturated Metal Sites: Density-Functional Theory and Molecular Mechanics Approaches. Accurate ab initio Description of Adsorption on Coordinatively Unsaturated Sites in Metal-Organic Frameworks. Modeling Sorbate Equilibria and Transport in Porous Coordination Polymers. Modeling Quantum Effects on Adsorption and Diffusion of Hydrogen in Metal-Organic Frameworks. Molecular Modeling of Gas Separation in Metal-Organic Frameworks. Molecular Modeling of Metal-Organic Frameworks for Carbon Dioxide Separation. Modeling of Zeolitic-like Hybrid Materials for Gas Separation. Modeling Adsorptive Separations using Metal-Organic Frameworks. Computer Simulations of Ionic Metal-Organic Frameworks. Computational Modeling of Catalysis in Metal-Organic Frameworks. Modeled Catalytic Properties of Metal-Organic Frameworks-Based Compounds.
