Applying Molecular And Materials Modeling

Author : Phillip R. Westmoreland,Peter A. Kollman,Anne M. Chaka,Peter T. Cummings,Keiji Morokuma,Matthew Neurock,Ellen B. Stechel,Priya Vashishta
Publisher : Springer Science & Business Media
Page : 596 pages
File Size : 46,9 Mb
Release : 2013-04-17
Category : Science
ISBN : 9789401707657

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Applying Molecular and Materials Modeling by Phillip R. Westmoreland,Peter A. Kollman,Anne M. Chaka,Peter T. Cummings,Keiji Morokuma,Matthew Neurock,Ellen B. Stechel,Priya Vashishta Pdf

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.

Author : Phillip Westmoreland,Peter A. Kollman,Anne M. Chaka,Peter T. Cummings,Keiji Morokuma,Matthew Neurock,Ellen B. Stechel,Priya Vashishta
Publisher : Springer Science & Business Media
Page : 58 pages
File Size : 49,9 Mb
Release : 2002-10-31
Category : Science
ISBN : 1402009062

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Applying Molecular and Materials Modeling by Phillip Westmoreland,Peter A. Kollman,Anne M. Chaka,Peter T. Cummings,Keiji Morokuma,Matthew Neurock,Ellen B. Stechel,Priya Vashishta Pdf

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.

Author : Dongshuai Hou
Publisher : Springer Nature
Page : 197 pages
File Size : 54,5 Mb
Release : 2019-09-26
Category : Technology & Engineering
ISBN : 9789811387111

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Molecular Simulation on Cement-Based Materials by Dongshuai Hou Pdf

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.

Author : W. Andrzej Sokalski
Publisher : Springer Science & Business Media
Page : 597 pages
File Size : 50,5 Mb
Release : 2007-05-06
Category : Science
ISBN : 9781402053726

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Molecular Materials with Specific Interactions - Modeling and Design by W. Andrzej Sokalski Pdf

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.

Author : Guillermo Bozzolo,Ronald D. Noebe,Phillip B. Abel
Publisher : Springer Science & Business Media
Page : 502 pages
File Size : 40,9 Mb
Release : 2007-12-19
Category : Technology & Engineering
ISBN : 9780387345659

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Applied Computational Materials Modeling by Guillermo Bozzolo,Ronald D. Noebe,Phillip B. Abel Pdf

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.

Author : Defang Ouyang,Sean C. Smith
Publisher : John Wiley & Sons
Page : 350 pages
File Size : 40,5 Mb
Release : 2015-07-20
Category : Science
ISBN : 9781118573990

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Computational Pharmaceutics by Defang Ouyang,Sean C. Smith Pdf

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.

Author : Jörg-Rüdiger Hill,Lalitha Subramanian,Amitesh Maiti
Publisher : CRC Press
Page : 328 pages
File Size : 44,5 Mb
Release : 2005-03-30
Category : Science
ISBN : 0824724194

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Molecular Modeling Techniques In Material Sciences by Jörg-Rüdiger Hill,Lalitha Subramanian,Amitesh Maiti Pdf

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.

Author : David O. Scanlon
Publisher : Elsevier
Page : 0 pages
File Size : 54,9 Mb
Release : 2023-08-01
Category : Science
ISBN : 0443187630

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Methods in Molecular Modelling: Methods, Algorithms and Implementation by David O. Scanlon Pdf

Methods in Molecular Modelling: Methods, Algorithms and Implementation offers a brief, concise and functional overview of methods available for materials modeling, enabling readers to identify the right level of theory for their calculations. It explains the pros and cons of each method, giving the reader an understanding for which method and which level of theory to apply to get trustable results for the minimum computational cost. It serves as the foundation volume for a series which will explore different application areas in detail.The theoretical foundations of methods for modeling molecules and materials are complex, and in addition to physics and chemistry, they also require a solid understanding of mathematics and programming. Beginners in this area will appreciate helpful case studies and examples of application in this book, rather than the derivation of complicated equations. Through a balanced ratio of theoretical background of methods and practical application of these methods to representative problems from physics, chemistry, and materials science, this book teaches how to perform calculations that enable them to design new materials. More experienced researchers will also appreciate the practical applications described that can be used to prepare lectures.

Author : Didier Mathieu
Publisher : Elsevier
Page : 488 pages
File Size : 46,5 Mb
Release : 2022-04-01
Category : Science
ISBN : 9780128231104

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Molecular Modeling of the Sensitivities of Energetic Materials by Didier Mathieu Pdf

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

Author : K. I. Ramachandran,Gopakumar Deepa,Krishnan Namboori
Publisher : Springer Science & Business Media
Page : 405 pages
File Size : 46,8 Mb
Release : 2008-06-13
Category : Science
ISBN : 9783540773023

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Computational Chemistry and Molecular Modeling by K. I. Ramachandran,Gopakumar Deepa,Krishnan Namboori Pdf

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.

Author : Anonim
Publisher : Unknown
Page : 420 pages
File Size : 42,6 Mb
Release : 2001
Category : Chemical reactions
ISBN : UOM:39015058098206

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Applying Molecular Simulation and Computational Chemistry by Anonim Pdf

Author : Peter Comba
Publisher : John Wiley & Sons
Page : 515 pages
File Size : 50,6 Mb
Release : 2011-10-05
Category : Science
ISBN : 9783527636419

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Modeling of Molecular Properties by Peter Comba Pdf

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.

Author : Nancy Iwamoto,Matthew M.F. Yuen,Haibo Fan
Publisher : Springer Science & Business Media
Page : 260 pages
File Size : 44,5 Mb
Release : 2012-01-18
Category : Science
ISBN : 9781461417286

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Molecular Modeling and Multiscaling Issues for Electronic Material Applications by Nancy Iwamoto,Matthew M.F. Yuen,Haibo Fan Pdf

Molecular Modeling and Multiscaling Issues for Electronic Material Applications provides a snapshot on the progression of molecular modeling in the electronics industry and how molecular modeling is currently being used to understand material performance to solve relevant issues in this field. This book is intended to introduce the reader to the evolving role of molecular modeling, especially seen through the eyes of the IEEE community involved in material modeling for electronic applications. Part I presents the role that quantum mechanics can play in performance prediction, such as properties dependent upon electronic structure, but also shows examples how molecular models may be used in performance diagnostics, especially when chemistry is part of the performance issue. Part II gives examples of large-scale atomistic methods in material failure and shows several examples of transitioning between grain boundary simulations (on the atomistic level)and large-scale models including an example of the use of quasi-continuum methods that are being used to address multiscaling issues. Part III is a more specific look at molecular dynamics in the determination of the thermal conductivity of carbon-nanotubes. Part IV covers the many aspects of molecular modeling needed to understand the relationship between the molecular structure and mechanical performance of materials. Finally, Part V discusses the transitional topic of multiscale modeling and recent developments to reach the submicronscale using mesoscale models, including examples of direct scaling and parameterization from the atomistic to the coarse-grained particle level.

Author : Rutger A. van Santen,Matthew Neurock
Publisher : John Wiley & Sons
Page : 488 pages
File Size : 44,8 Mb
Release : 2009-06-10
Category : Science
ISBN : 9783527608348

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Molecular Heterogeneous Catalysis by Rutger A. van Santen,Matthew Neurock Pdf

An integrated approach to the molecular theory of reaction mechanism in heterogeneous catalysis, largely based on the knowledge among the growing theoretical catalysis community over the past half century, and covering all major catalytic systems. The authors develop a general conceptual framework, including in-depth comparisons with enzyme catalysis, biomineralisation, organometallic and coordination chemistry. A chapter dedicated to molecular electrocatalysis addresses the molecular description of reactions at the liquid-solid interphase, while studies range from a quantum-chemical treatment of individual molecular states to dynamic Monte-Carlo simulations, including the full flexibility of the many-particle systems. Complexity in catalysis is explained in chapters on self-organization and self-assembly of catalysts, and other sections are devoted to evolutionary, combinatorial techniques as well as artificial chemistry.

Author : Tamar Schlick
Publisher : Springer Science & Business Media
Page : 669 pages
File Size : 40,6 Mb
Release : 2013-04-18
Category : Science
ISBN : 9780387224640

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Molecular Modeling and Simulation by Tamar Schlick Pdf

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