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分子模拟：进行化学及材料性能设计的分子模拟计算（英文版）
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Molecular Modeling for the Design of Novel Performance Chemicals and Materials 出版社: CRC Press Inc (2012年3月14日) 精装: 398页 语种： 英语 ISBN: 1439840784 简介： Molecular modeling (MM) tools offer significant benefits in the design of industrial chemical plants and material processing operations. While the role of MM in biological fields is well established, in most cases MM works as an accessory in novel products/materials development rather than a tool for direct innovation. As a result, MM engineers and practitioners are often seized with the question: "How do I leverage these tools to develop novel materials or chemicals in my industry?" Molecular Modeling for the Design of Novel Performance Chemicals and Materials answers this important question via a simple and practical approach to the MM paradigm. Using case studies, it highlights the importance and usability of MM tools and techniques in various industrial applications. The book presents detailed case studies demonstrating diverse applications such as mineral processing, pharmaceuticals, ceramics, energy storage, electronic materials, paints, coatings, agrochemicals, and personal care. The book is divided into themed chapters covering a diverse range of industrial case studies, from pharmaceuticals to cement. While not going too in-depth into fundamental aspects, the book covers almost all paradigms of MM, and references are provided for further learning. The text includes more than 100 color illustrations of molecular models. Features Presents applicability of MM to a very diverse set of industries ranging from pharmaceuticals to cement Covers fundamental aspects of MM in brief and provides a comprehensive list of relevant reference for expert reading Provides examples of DFT simulations Highlights a molecular modeling based approach for the design of novel chemicals and materials Details case studies from the contributors’ own work illustrating a comprehensive quantitative molecular modeling based methodology Includes 100 color illustrations of molecular models Reviews industrial applications including mineral processing, pharmaceuticals, ceramics, and energy storage Summary Molecular modeling (MM) tools offer significant benefits in the design of industrial chemical plants and material processing operations. While the role of MM in biological fields is well established, in most cases MM works as an accessory in novel products/materials development rather than a tool for direct innovation. As a result, MM engineers and practitioners are often seized with the question: "How do I leverage these tools to develop novel materials or chemicals in my industry?" Molecular Modeling for the Design of Novel Performance Chemicals and Materials answers this important question via a simple and practical approach to the MM paradigm. Using case studies, it highlights the importance and usability of MM tools and techniques in various industrial applications. The book presents detailed case studies demonstrating diverse applications such as mineral processing, pharmaceuticals, ceramics, energy storage, electronic materials, paints, coatings, agrochemicals, and personal care. The book is divided into themed chapters covering a diverse range of industrial case studies, from pharmaceuticals to cement. While not going too in-depth into fundamental aspects, the book covers almost all paradigms of MM, and references are provided for further learning. The text includes more than 100 color illustrations of molecular models. 目录： Table of Contents Basic Concepts in Molecular Modeling Beena Rai Rational Design of Selective Industrial Performance Chemicals Based on Molecular Modeling Computations Beena Rai and Pradip Molecular Modeling of Mineral Surface Reactions in Flotation K. Hanumantha Rao Molecular Dynamics Simulation Analysis of Solutions and Surfaces in Nonsulfide Flotation Systems Hao Du, Xihui Yin, Orhan Ozdemir, Jin Liu, Xuming Wang, Shili Zheng, and Jan D. Miller Application of Molecular Modeling in Pharmaceutical Crystallization and Formulation Sendhil K. Poornachary, Pui Shan Chow, and Reginald B. H. Tan Studies on the Microstructure in Water–Surfactant Systems Using Atomistic and Mesoscale Simulations K. G. Ayappa and Foram M. Thakkar Molecular Simulation of Wetting Transitions on Novel Materials Sandip Khan and Jayant K. Singh Molecular Modeling of Capillary Condensation in Porous Materials Sudhir K. Singh and Jayant K. Singh Solid–Liquid Phase Transition Under Confinement Sang Kyu Kwak and Jayant K. Singh Computing Transport in Materials Mario Pinto, P. Venkata Gopala Rao, and Ajay Nandgaonkar Simulation of Crystals with Chemical Disorder at Lattice Sites Ricardo Grau-Crespo and Umesh V. Waghmare Design of Compound Semiconductor Alloys Using Molecular Simulations Jhumpa Adhikari Structural Properties of Cement Clinker Compound by First- Principles Calculations Ryoji Sakurada, Abhishek Kumar Singh, and Yoshiyuki Kawazoe First Principles Modeling of the Atomic and Electronic Properties of Palladium Clusters Adsorbed on TiO2 Rutile (110) Surface P. Murugan, Vijay Kumar, and Yoshiyuki Kawazoe Index |
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