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Applying Molecular And Materials Modeling
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Author :Phillip R. Westmoreland Publisher :Springer Science & Business Media ISBN 13 :9401707650 Total Pages :596 pages Book Rating :4.4/5 (17 download)
Book Synopsis Applying Molecular and Materials Modeling by : Phillip R. Westmoreland
Download or read book Applying Molecular and Materials Modeling written by Phillip R. Westmoreland and published by Springer Science & Business Media. This book was released on 2013-04-17 with total page 596 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries. It is not the all-predictive science fiction that discouraged early adopters in the 1980s. Rather, it is proving a valuable aid to designing and developing new products and processes. People create, not computers, and these tools give them qualitative relations and quantitative properties that they need to make creative decisions. With detailed analysis and examples from around the world, Applying Molecular and Materials Modeling describes the science, applications, and infrastructures that have proven successful. Computational quantum chemistry, molecular simulations, informatics, desktop graphics, and high-performance computing all play important roles. At the same time, the best technology requires the right practitioners, the right organizational structures, and - most of all - a clearly understood blend of imagination and realism that propels technological advances. This book is itself a powerful tool to help scientists, engineers, and managers understand and take advantage of these advances.
Book Synopsis Applying Molecular and Materials Modeling by : Phillip Westmoreland
Download or read book Applying Molecular and Materials Modeling written by Phillip Westmoreland and published by Springer Science & Business Media. This book was released on 2002-10-31 with total page 58 pages. Available in PDF, EPUB and Kindle. Book excerpt: Computational molecular and materials modeling has emerged to deliver solid technological impacts in the chemical, pharmaceutical, and materials industries. It is not the all-predictive science fiction that discouraged early adopters in the 1980s. Rather, it is proving a valuable aid to designing and developing new products and processes. People create, not computers, and these tools give them qualitative relations and quantitative properties that they need to make creative decisions. With detailed analysis and examples from around the world, Applying Molecular and Materials Modeling describes the science, applications, and infrastructures that have proven successful. Computational quantum chemistry, molecular simulations, informatics, desktop graphics, and high-performance computing all play important roles. At the same time, the best technology requires the right practitioners, the right organizational structures, and - most of all - a clearly understood blend of imagination and realism that propels technological advances. This book is itself a powerful tool to help scientists, engineers, and managers understand and take advantage of these advances.
Book Synopsis Molecular Modeling Techniques In Material Sciences by : Jörg-Rüdiger Hill
Download or read book Molecular Modeling Techniques In Material Sciences written by Jörg-Rüdiger Hill and published by CRC Press. This book was released on 2005-03-30 with total page 328 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Molecular Modelling for Beginners by : Alan Hinchliffe
Download or read book Molecular Modelling for Beginners written by Alan Hinchliffe and published by John Wiley & Sons. This book was released on 2011-08-17 with total page 369 pages. Available in PDF, EPUB and Kindle. Book excerpt: A concise, basic introduction to modelling and computational chemistry which focuses on the essentials, including MM, MC, and MD, along with a chapter devoted to QSAR and Discovery Chemistry. Includes supporting website featuring background information, full colour illustrations, questions and answers tied into the text,Visual Basic packages and many realistic examples with solutions Takes a hands-on approach, using state of the art software packages G03/W and/or Hyperchem, Gaussian .gjf files and sample outputs. Revised with changes in emphasis and presentation to appeal to the modern student.
Book Synopsis Molecular Materials with Specific Interactions - Modeling and Design by : W. Andrzej Sokalski
Download or read book Molecular Materials with Specific Interactions - Modeling and Design written by W. Andrzej Sokalski and published by Springer Science & Business Media. This book was released on 2007-05-06 with total page 597 pages. Available in PDF, EPUB and Kindle. Book excerpt: Design of new molecular materials is emerging as a new interdisciplinary research field. Corresponding reports are scattered in literature, and this book constitutes one of the first attempts to overview ongoing research efforts. It provides basic information, as well as the details of theory and examples of its application, to experimentalists and theoreticians interested in modeling molecular properties and putting into practice rational design of new materials.
Book Synopsis Molecular Simulation on Cement-Based Materials by : Dongshuai Hou
Download or read book Molecular Simulation on Cement-Based Materials written by Dongshuai Hou and published by Springer Nature. This book was released on 2019-09-26 with total page 197 pages. Available in PDF, EPUB and Kindle. Book excerpt: This book presents a number of studies on the molecular dynamics of cement-based materials. It introduces a practical molecular model of cement-hydrate, delineates the relationship between molecular structure and nanoscale properties, reveals the transport mechanism of cement-hydrate, and provides useful methods for material design. Based on the molecular model presented here, the book subsequently sheds light on nanotechnology applications in the design of construction and building materials. As such, it offers a valuable asset for researchers, scientists, and engineers in the field of construction and building materials.
Book Synopsis Computational Pharmaceutics by : Defang Ouyang
Download or read book Computational Pharmaceutics written by Defang Ouyang and published by John Wiley & Sons. This book was released on 2015-07-20 with total page 350 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular modeling techniques have been widely used in drug discovery fields for rational drug design and compound screening. Now these techniques are used to model or mimic the behavior of molecules, and help us study formulation at the molecular level. Computational pharmaceutics enables us to understand the mechanism of drug delivery, and to develop new drug delivery systems. The book discusses the modeling of different drug delivery systems, including cyclodextrins, solid dispersions, polymorphism prediction, dendrimer-based delivery systems, surfactant-based micelle, polymeric drug delivery systems, liposome, protein/peptide formulations, non-viral gene delivery systems, drug-protein binding, silica nanoparticles, carbon nanotube-based drug delivery systems, diamond nanoparticles and layered double hydroxides (LDHs) drug delivery systems. Although there are a number of existing books about rational drug design with molecular modeling techniques, these techniques still look mysterious and daunting for pharmaceutical scientists. This book fills the gap between pharmaceutics and molecular modeling, and presents a systematic and overall introduction to computational pharmaceutics. It covers all introductory, advanced and specialist levels. It provides a totally different perspective to pharmaceutical scientists, and will greatly facilitate the development of pharmaceutics. It also helps computational chemists to look for the important questions in the drug delivery field. This book is included in the Advances in Pharmaceutical Technology book series.
Book Synopsis Applied Computational Materials Modeling by : Guillermo Bozzolo
Download or read book Applied Computational Materials Modeling written by Guillermo Bozzolo and published by Springer Science & Business Media. This book was released on 2007-12-19 with total page 502 pages. Available in PDF, EPUB and Kindle. Book excerpt: The scope of this book is to identify and emphasize the successful link between computational materials modeling as a simulation and design tool and its synergistic application to experimental research and alloy development. The book provides a more balanced perspective of the role that computational modeling can play in every day research and development efforts. Each chapter describes one or more particular computational tool and how they are best used.
Book Synopsis Molecular Modeling and Simulation by : Tamar Schlick
Download or read book Molecular Modeling and Simulation written by Tamar Schlick and published by Springer Science & Business Media. This book was released on 2013-04-18 with total page 669 pages. Available in PDF, EPUB and Kindle. Book excerpt: Very broad overview of the field intended for an interdisciplinary audience; Lively discussion of current challenges written in a colloquial style; Author is a rising star in this discipline; Suitably accessible for beginners and suitably rigorous for experts; Features extensive four-color illustrations; Appendices featuring homework assignments and reading lists complement the material in the main text
Book Synopsis Understanding Molecular Simulation by : Daan Frenkel
Download or read book Understanding Molecular Simulation written by Daan Frenkel and published by Elsevier. This book was released on 2001-10-19 with total page 664 pages. Available in PDF, EPUB and Kindle. Book excerpt: Understanding Molecular Simulation: From Algorithms to Applications explains the physics behind the "recipes" of molecular simulation for materials science. Computer simulators are continuously confronted with questions concerning the choice of a particular technique for a given application. A wide variety of tools exist, so the choice of technique requires a good understanding of the basic principles. More importantly, such understanding may greatly improve the efficiency of a simulation program. The implementation of simulation methods is illustrated in pseudocodes and their practical use in the case studies used in the text. Since the first edition only five years ago, the simulation world has changed significantly -- current techniques have matured and new ones have appeared. This new edition deals with these new developments; in particular, there are sections on: · Transition path sampling and diffusive barrier crossing to simulaterare events · Dissipative particle dynamic as a course-grained simulation technique · Novel schemes to compute the long-ranged forces · Hamiltonian and non-Hamiltonian dynamics in the context constant-temperature and constant-pressure molecular dynamics simulations · Multiple-time step algorithms as an alternative for constraints · Defects in solids · The pruned-enriched Rosenbluth sampling, recoil-growth, and concerted rotations for complex molecules · Parallel tempering for glassy Hamiltonians Examples are included that highlight current applications and the codes of case studies are available on the World Wide Web. Several new examples have been added since the first edition to illustrate recent applications. Questions are included in this new edition. No prior knowledge of computer simulation is assumed.
Book Synopsis Atomistic Modeling of Materials Failure by : Markus J. Buehler
Download or read book Atomistic Modeling of Materials Failure written by Markus J. Buehler and published by Springer Science & Business Media. This book was released on 2008-08-07 with total page 547 pages. Available in PDF, EPUB and Kindle. Book excerpt: This is an introduction to molecular and atomistic modeling techniques applied to fracture and deformation of solids, focusing on a variety of brittle, ductile, geometrically confined and biological materials. The overview includes computational methods and techniques operating at the atomic scale, and describes how these techniques can be used to model cracks and other deformation mechanisms. The book aims to make new molecular modeling techniques available to a wider community.
Book Synopsis Modeling of Molecular Properties by : Peter Comba
Download or read book Modeling of Molecular Properties written by Peter Comba and published by John Wiley & Sons. This book was released on 2011-10-05 with total page 515 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular modeling encompasses applied theoretical approaches and computational techniques to model structures and properties of molecular compounds and materials in order to predict and / or interpret their properties. The modeling covered in this book ranges from methods for small chemical to large biological molecules and materials. With its comprehensive coverage of important research fields in molecular and materials science, this is a must-have for all organic, inorganic and biochemists as well as materials scientists interested in applied theoretical and computational chemistry. The 28 chapters, written by an international group of experienced theoretically oriented chemists, are grouped into four parts: Theory and Concepts; Applications in Homogeneous Catalysis; Applications in Pharmaceutical and Biological Chemistry; and Applications in Main Group, Organic and Organometallic Chemistry. The various chapters include concept papers, tutorials, and research reports.
Book Synopsis Computational Chemistry and Molecular Modeling by : K. I. Ramachandran
Download or read book Computational Chemistry and Molecular Modeling written by K. I. Ramachandran and published by Springer Science & Business Media. This book was released on 2008-05-20 with total page 405 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis Molecular Modeling of the Sensitivities of Energetic Materials by : Didier Mathieu
Download or read book Molecular Modeling of the Sensitivities of Energetic Materials written by Didier Mathieu and published by Elsevier. This book was released on 2022-04-01 with total page 488 pages. Available in PDF, EPUB and Kindle. Book excerpt: Molecular Modeling of the Sensitivities of Energetic Materials, Volume 22 introduces experimental aspects, explores the relationships between sensitivity, molecular structure and crystal structure, discusses insights from numerical simulations, and highlights applications of these approaches to the design of new materials. Providing practical guidelines for implementing predictive models and their application to the search for new compounds, this book is an authoritative guide to an exciting field of research that warrants a computer-aided approach for the investigation and design of safe and powerful explosives or propellants. Much recent effort has been put into modeling sensitivities, with most work focusing on impact sensitivity and leading to a lot of experimental data in this area. Models must therefore be developed to allow evaluation of significant properties from the structure of constitutive molecules. Highlights a range of approaches for computational simulation and the importance of combining them to accurately understand or estimate different parameters Provides an overview of experimental findings and knowledge in a quick and accessible format Presents guidelines to implement sensitivity models using open-source python-related software, thus supporting easy implementation of flexible models and allowing fast assessment of hypotheses
Book Synopsis Computational Chemistry and Molecular Modeling by : K. I. Ramachandran
Download or read book Computational Chemistry and Molecular Modeling written by K. I. Ramachandran and published by Springer Science & Business Media. This book was released on 2008-06-13 with total page 405 pages. Available in PDF, EPUB and Kindle. Book excerpt: 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.
Book Synopsis An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation by : Gregory R. Bowman
Download or read book An Introduction to Markov State Models and Their Application to Long Timescale Molecular Simulation written by Gregory R. Bowman and published by Springer Science & Business Media. This book was released on 2013-12-02 with total page 139 pages. Available in PDF, EPUB and Kindle. Book excerpt: The aim of this book volume is to explain the importance of Markov state models to molecular simulation, how they work, and how they can be applied to a range of problems. The Markov state model (MSM) approach aims to address two key challenges of molecular simulation: 1) How to reach long timescales using short simulations of detailed molecular models. 2) How to systematically gain insight from the resulting sea of data. MSMs do this by providing a compact representation of the vast conformational space available to biomolecules by decomposing it into states sets of rapidly interconverting conformations and the rates of transitioning between states. This kinetic definition allows one to easily vary the temporal and spatial resolution of an MSM from high-resolution models capable of quantitative agreement with (or prediction of) experiment to low-resolution models that facilitate understanding. Additionally, MSMs facilitate the calculation of quantities that are difficult to obtain from more direct MD analyses, such as the ensemble of transition pathways. This book introduces the mathematical foundations of Markov models, how they can be used to analyze simulations and drive efficient simulations, and some of the insights these models have yielded in a variety of applications of molecular simulation.
Book Synopsis Applying Molecular Simulation and Computational Chemistry by :
Download or read book Applying Molecular Simulation and Computational Chemistry written by and published by . This book was released on 2001 with total page 420 pages. Available in PDF, EPUB and Kindle. Book excerpt:
