Molecular Modeling Techniques In Material Sciences
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Molecular Modeling Techniques In Material Sciences
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Author : Jörg-Rüdiger Hill
language : en
Publisher: CRC Press
Release Date : 2005-03-30
Molecular Modeling Techniques In Material Sciences written by Jörg-Rüdiger Hill and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005-03-30 with Science categories.
Increasingly useful in materials research and development, molecular modeling is a method that combines computational chemistry techniques with graphics visualization for simulating and predicting the structure, chemical processes, and properties of materials. Molecular Modeling Techniques in Materials Science explores the impact of using molecular modeling for various simulations in industrial settings. It provides an overview of commonly used methods in atomistic simulation of a broad range of materials, including oxides, superconductors, semiconductors, zeolites, glass, and nanomaterials. The book presents information on how to handle different materials and how to choose an appropriate modeling method or combination of techniques to better predict material behavior and pinpoint effective solutions. Discussing the advantages and disadvantages of various approaches, the authors develop a framework for identifying objectives, defining design parameters, measuring accuracy/accounting for error, validating and assessing various data collected, supporting software needs, and other requirements for planning a modeling project. The book integrates the remarkable developments in computation, such as advanced graphics and faster, cheaper workstations and PCs with new advances in theoretical techniques and numerical algorithms. Molecular Modeling Techniques in Materials Science presents the background and tools for chemists and physicists to perform in-silico experiments to understand relationships between the properties of materials and the underlying atomic structure. These insights result in more accurate data for designing application-specific materials that withstand real process conditions, including hot temperatures and high pressures.
Molecular Modeling Techniques In Material Sciences
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Author : Jörg-Rüdiger Hill
language : en
Publisher:
Release Date : 2005
Molecular Modeling Techniques In Material Sciences written by Jörg-Rüdiger Hill and has been published by this book supported file pdf, txt, epub, kindle and other format this book has been release on 2005 with SCIENCE categories.
Increasingly useful in materials research and development, molecular modeling is a method that combines computational chemistry techniques with graphics visualization for simulating and predicting the structure, chemical processes, and properties of materials. Molecular Modeling Techniques in Materials Science explores the impact of using molecular modeling for various simulations in industrial settings. It provides an overview of commonly used methods in atomistic simulation of a broad range of materials, including oxides, superconductors, semiconductors, zeolites, glass, and nanomaterials. The book presents information on how to handle different materials and how to choose an appropriate modeling method or combination of techniques to better predict material behavior and pinpoint effective solutions. Discussing the advantages and disadvantages of various approaches, the authors develop a framework for identifying objectives, defining design parameters, measuring accuracy/accounting for error, validating and assessing various data collected, supporting software needs, and other requirements for planning a modeling project. The book integrates the remarkable developments in computation, such as advanced graphics and faster, cheaper workstations and PCs with new advances in theoretical techniques and numerical algorithms. Molecular Modeling Techniques in Materials Science presents the background and tools for chemists and physicists to perform in-silico experiments to understand relationships between the properties of materials and the underlying atomic structure. These insights result in more accurate data for designing application-specific materials that withstand real process conditions, including hot temperatures and high pressures.
Molecular Modelling And Synthesis Of Nanomaterials
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Author : Ihsan Boustani
language : en
Publisher: Springer Nature
Release Date : 2020-07-14
Molecular Modelling And Synthesis Of Nanomaterials written by Ihsan Boustani and has been published by Springer Nature this book supported file pdf, txt, epub, kindle and other format this book has been release on 2020-07-14 with Technology & Engineering categories.
This book presents nanomaterials as predicted by computational modelling and numerical simulation tools, and confirmed by modern experimental techniques. It begins by summarizing basic theoretical methods, then giving both a theoretical and experimental treatment of how alkali metal clusters develop into nanostructures, as influenced by the cluster's "magic number" of atoms. The book continues with a discussion of atomic clusters and nanostructures, focusing primarily on boron and carbon, exploring, in detail, the one-, two-, and three-dimensional structures of boron and carbon, and describing their myriad potential applications in nanotechnology, from nanocoating and nanosensing to nanobatteries with high borophene capacity. The broad discussion of computational modelling as well as the specific applications to boron and carbon, make this book an essential reference resource for materials scientists in this field of research.
Computational Chemistry And Molecular Modeling
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Author : K. I. Ramachandran
language : en
Publisher: Springer Science & Business Media
Release Date : 2008-06-13
Computational Chemistry And Molecular Modeling written by K. I. Ramachandran and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2008-06-13 with Science categories.
The gap between introductory level textbooks and highly specialized monographs is filled by this modern textbook. It provides in one comprehensive volume the in-depth theoretical background for molecular modeling and detailed descriptions of the applications in chemistry and related fields like drug design, molecular sciences, biomedical, polymer and materials engineering. Special chapters on basic mathematics and the use of respective software tools are included. Numerous numerical examples, exercises and explanatory illustrations as well as a web site with application tools (http://www.amrita.edu/cen/ccmm) support the students and lecturers.
Molecular Modeling And Simulation
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Author : Tamar Schlick
language : en
Publisher: Springer Science & Business Media
Release Date : 2013-04-18
Molecular Modeling And Simulation written by Tamar Schlick and has been published by Springer Science & Business Media this book supported file pdf, txt, epub, kindle and other format this book has been release on 2013-04-18 with Science categories.
Science is a way of looking, reverencing. And the purpose of all science, like living, which amounts to the same thing, is not the ac cumulation of gnostic power, the fixing of formulas for the name of God, the stockpiling of brutal efficiency, accomplishing the sadistic myth of progress. The purpose of science is to revive and cultivate a perpetual state of wonder. For nothing deserves wonder so much as our capacity to experience it. Roald Hoffman and Shira Leibowitz Schmidt, in Old Wine, New Flasks: Re. flections on Science and Jewish Tradition (W. H. Freeman, 1997). Challenges in Teaching Molecular Modeling This textbook evolved from a graduate course termed Molecular Modeling intro duced in the fall of 1996 at New York University. The primary goal of the course is to stimulate excitement for molecular modeling research - much in the spirit of Hoffman and Leibowitz Schmidt above - while providing grounding in the discipline. Such knowledge is valuable for research dealing with many practical problems in both the acadernic and industrial sectors, from developing treatments for AIDS (via inhibitors to the protease enzyme of the human imrnunodeficiency virus, HIV-1) to designing potatoes that yie1d spot-free potato chips (via trans genic potatoes with altered carbohydrate metabolism). In the course of writing xii Preface this text, the notes have expanded to function also as an introduction to the field for scientists in other disciplines by providing a global perspective into problems and approaches, rather than a comprehensive survey.
Modeling Materials
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Author : Ellad B. Tadmor
language : en
Publisher: Cambridge University Press
Release Date : 2011-11-24
Modeling Materials written by Ellad B. Tadmor and has been published by Cambridge University Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2011-11-24 with Science categories.
Material properties emerge from phenomena on scales ranging from Angstroms to millimeters, and only a multiscale treatment can provide a complete understanding. Materials researchers must therefore understand fundamental concepts and techniques from different fields, and these are presented in a comprehensive and integrated fashion for the first time in this book. Incorporating continuum mechanics, quantum mechanics, statistical mechanics, atomistic simulations and multiscale techniques, the book explains many of the key theoretical ideas behind multiscale modeling. Classical topics are blended with new techniques to demonstrate the connections between different fields and highlight current research trends. Example applications drawn from modern research on the thermo-mechanical properties of crystalline solids are used as a unifying focus throughout the text. Together with its companion book, Continuum Mechanics and Thermodynamics (Cambridge University Press, 2011), this work presents the complete fundamentals of materials modeling for graduate students and researchers in physics, materials science, chemistry and engineering.
Molecular Modeling For Students A Comprehensive Guide
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Author : Pasquale De Marco
language : en
Publisher: Pasquale De Marco
Release Date : 2025-04-26
Molecular Modeling For Students A Comprehensive Guide written by Pasquale De Marco and has been published by Pasquale De Marco this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-04-26 with Science categories.
Molecular modeling is a powerful tool that allows scientists to study the behavior of molecules at the atomic level. It is used in a wide variety of fields, including drug discovery, materials science, and biology. This book provides a comprehensive introduction to molecular modeling, covering all the essential concepts and techniques. It is written in a clear and concise style, with plenty of examples and illustrations to help readers understand the material. The book begins with an overview of the different types of molecular modeling methods, including molecular dynamics simulations, Monte Carlo simulations, and quantum mechanics calculations. It then goes on to discuss how to build and prepare molecular structures for simulations, how to run simulations, and how to analyze the results. The book also covers a wide range of applications of molecular modeling, including drug discovery, materials science, and biology. It shows how molecular modeling can be used to study the structure and function of proteins, design new drugs, and develop new materials. This book is an essential resource for anyone who wants to learn more about molecular modeling. It is suitable for students, researchers, and professionals in a wide range of fields. In this book, you will learn: * The basics of molecular modeling * How to build and prepare molecular structures for simulations * How to run molecular dynamics and Monte Carlo simulations * How to calculate free energies * How to use molecular modeling to study a wide range of problems in science and engineering By the end of this book, you will have a solid understanding of the principles of molecular modeling and how it can be used to study a wide range of problems in science and engineering. If you like this book, write a review on google books!
Industrial Applications Of Molecular Simulations
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Author : Marc Meunier
language : en
Publisher: CRC Press
Release Date : 2016-04-19
Industrial Applications Of Molecular Simulations written by Marc Meunier and has been published by CRC Press this book supported file pdf, txt, epub, kindle and other format this book has been release on 2016-04-19 with Science categories.
The field of quantum and molecular simulations has experienced strong growth since the time of the early software packages. A recent study, showed a large increase in the number of people publishing papers based on ab initio methods from about 3,000 in 1991 to roughly 20,000 in 2009, with particularly strong growth in East Asia. Looking to the futu
Emerging Domains Of Material Science
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Author : Dr. Ratindra Gautam
language : en
Publisher: THANUJ INTERNATIONAL PUBLISHERS
Release Date : 2022-01-25
Emerging Domains Of Material Science written by Dr. Ratindra Gautam and has been published by THANUJ INTERNATIONAL PUBLISHERS this book supported file pdf, txt, epub, kindle and other format this book has been release on 2022-01-25 with Antiques & Collectibles categories.
Emerging Domains of Material Science is oriented towards interdisciplinary studies and application of material science. The recent advances have explored several other dimensions in different areas of the science and engineering. This book inarticulate the emerging fields of material science and their application in different areas. It also discusses the currently ongoing research which includes the materials used in batteries, treatment of emerging pollutants, biofuels and radioactive waste treatment. The amalgamation of traditional application of materials for conducting polymers and the trending green synthesis/ biosynthesis is also focused on the computational aspect of material sciences. . I am thankful to Thanuj international Publisher who readily accepts and publish this subject. I sincerely thank and express my gratitude to the authors for their articles, namely Dr. C.K. Kaithwas, Dr. D. K. Rao, Er. Anurag Singh, Er. U.C. Verma, Er. Naveen Patel, Dr. Asheesh Kumar, Dr. Surya Pratap Goutam, Prof. Devesh Kumar, Er. Dhananjai Rai, Er. Sauhardra Ojha, Er. Ashwani Kumar Sonkar, Er. Amresh Kumar Yadav, Dr. Vinod Kumar Chaudhary, Er. Atul Sharma, Er. Prince Poddar, Er. Akhilesh Kumar, Er. Bipin Prajapati, Er. Manvendra Pratap Singh, Er. Janendra Pratap, Ms. Shivani Chaudhary, Dr. Udai Bhan Singh, Er. Amit Singh, Er. Kanhaiya Lal Pandey, Er. Piyush Rai, Er. Mohd. Zafar Ali Khan, Er. Atul Sharma, Dr. Priyanka Srivastava, Dr. Utkarsh Kumar and Dr. Toton Haldar. I would specially mention Dr. Utkarsh Kumar, Dr. Toton Haldar and Ms. Shivani Chaudhary for their efforts and hard work that they have put in the technical help in editing this book.
Molecular Modeling And Docking Techniques For Drug Discovery And Design
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Author : Bhat, Ajmal Rashid
language : en
Publisher: IGI Global
Release Date : 2025-02-05
Molecular Modeling And Docking Techniques For Drug Discovery And Design written by Bhat, Ajmal Rashid and has been published by IGI Global this book supported file pdf, txt, epub, kindle and other format this book has been release on 2025-02-05 with Medical categories.
In the realm of pharmaceutical research, the challenge of efficiently discovering and designing new drugs to combat diseases is ever-present. Traditional approaches to drug discovery often rely on time-consuming and costly experimental methods, leading to lengthy development timelines and high failure rates. This problem is exacerbated by the complexity of molecular interactions and the vast chemical space to explore. As a result, there is a pressing need for innovative solutions that can streamline the drug discovery process and improve its success rate. Molecular Modeling and Docking Techniques for Drug Discovery and Design addresses this critical challenge by offering a comprehensive guide to advanced computational methods in pharmaceutical research. Edited by leading experts in the field, the book provides insights into molecular modeling, docking, and other computational approaches that can significantly accelerate the drug discovery process. By leveraging computational tools and software, researchers can simulate molecular interactions, predict drug efficacy, and optimize chemical structures with greater speed and accuracy than traditional experimental methods.