Chemical Applications of Molecular Modelling PDF Download
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Author: Jonathan M. Goodman
Publisher:
ISBN:
Category : Science
Languages : en
Pages : 244
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Book Description
This book explores the molecular modeling, enabling the nonspecialist to appreciate the power as well as the limitations of the computational tools available and giving a background to the methods used and how they were developed. It also provides examples of how molecular modeling has been used to address chemical questions commonly asked by the experimental chemist, and includes practical examples and case studies. 143 illus.
Author: Michael Springborg
Publisher: Royal Society of Chemistry
ISBN: 184973724X
Category : Science
Languages : en
Pages : 239
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Book Description
Chemical Modelling: Applications and Theory comprises critical literature reviews of all aspects of molecular modelling. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules and materials. The tenth volume of the series brings Jan Ole Joswig to the editorial team, and a wealth of new reviews spanning several disciplines. For example, materials scientists will benefit from the review on Inverse Molecular Design for Materials and Modelling PAHs will be of interest to environmental scientists. Other reviews have detailed focus on modelling, such as Reaction Kinetics and Accurate Modelling of Electric Properties of Polyatomic molecules from the first principles. Each chapter provides a selective review of recent literature, incorporating sufficient historical perspective for the non-specialist to gain an understanding. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves with major developments in the area.
Author: Jonathan M. Goodman
Publisher:
ISBN:
Category : Science
Languages : en
Pages : 244
Get Book Here
Book Description
This book explores the molecular modeling, enabling the nonspecialist to appreciate the power as well as the limitations of the computational tools available and giving a background to the methods used and how they were developed. It also provides examples of how molecular modeling has been used to address chemical questions commonly asked by the experimental chemist, and includes practical examples and case studies. 143 illus.
Author: Alan Hinchliffe
Publisher: Royal Society of Chemistry
ISBN: 9780854042647
Category : Reference
Languages : en
Pages : 454
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Book Description
Chemical Modelling: Applications and Theory comprises critical literature reviews of molecular modelling, both theoretical and applied. Molecular modelling in this context refers to modelling the structure, properties and reactions of atoms, molecules & materials. Each chapter is compiled by experts in their fields and provides a selective review of recent literature, incorporating sufficient historical perspective for the non-specialist to gain an understanding. With chemical modelling covering such a wide range of subjects, this Specialist Periodical Report serves as the first port of call to any chemist, biochemist, materials scientist or molecular physicist needing to acquaint themselves with major developments in the area.
Author: Professor Michael Springborg
Publisher: Royal Society of Chemistry
ISBN: 1839161701
Category : Science
Languages : en
Pages : 196
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Book Description
Chemical modelling covers a wide range of disciplines and this book is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling. Containing both comprehensive and critical reviews, it is a convenient reference to the current literature. Coverage includes, but is not limited to, isomerism in polyoxometalate chemistry, modelling molecular magnets, molecular modelling of cyclodextrin inclusion complexes and graphene nanoribbons heterojunctions.
Author: Syed Ahmad Imtiaz
Publisher: Elsevier
ISBN: 0128241993
Category : Technology & Engineering
Languages : en
Pages : 360
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Book Description
Models and simulations are widely being used for design, optimization, fault detection and diagnosis, and various other decision-making purposes. Increasingly, models are developed at different scales and levels, all the way from molecular level to the large-scale process systems scale. Modelling of Chemical Process Systems gives readers a feel for the multiscale modelling. As models have been developed for various applications, a general systematic method for building model has emerged. This book starts with the history of modelling and its usefulness, describing modelling steps in detail. Examples have been chosen carefully from both conventional chemical process systems to contemporary systems, including fuel cell and bioprocesses. Modelling theories are complemented with case studies that explain step-by-step modelling methodologies. This book also introduces the application of machine learning techniques to model chemical process systems. This makes the book an indispensable reference for academics and professionals working in modelling and simulation. - Includes case studies that explain step-by-step modelling methodologies - Covers detailed multiscale modelling of chemical processes, providing examples from traditional and novel areas - Provides modelling insight at micro and macro-scale levels, including machine learning techniques
Author: OECD Nuclear Energy Agency
Publisher: Nuclear Energy Agency
ISBN:
Category : Science
Languages : en
Pages : 788
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Book Description
Author: Michael Springborg
Publisher: Royal Society of Chemistry
ISBN: 1788010043
Category : Reference
Languages : en
Pages : 264
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Book Description
Chemical modelling covers a wide range of hot topics and active areas in computational chemistry and related fields. With the increase in volume, velocity and variety of information, researchers can find it difficult to keep up to date with the literature in these areas. Containing both comprehensive and critical reviews, this book is the first stop for any materials scientist, biochemist, chemist or molecular physicist wishing to acquaint themselves with major developments in the applications and theory of chemical modelling.
Author: Denis Constales
Publisher: Elsevier
ISBN: 0444594841
Category : Technology & Engineering
Languages : en
Pages : 416
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Book Description
Advanced Data Analysis and Modeling in Chemical Engineering provides the mathematical foundations of different areas of chemical engineering and describes typical applications. The book presents the key areas of chemical engineering, their mathematical foundations, and corresponding modeling techniques. Modern industrial production is based on solid scientific methods, many of which are part of chemical engineering. To produce new substances or materials, engineers must devise special reactors and procedures, while also observing stringent safety requirements and striving to optimize the efficiency jointly in economic and ecological terms. In chemical engineering, mathematical methods are considered to be driving forces of many innovations in material design and process development. - Presents the main mathematical problems and models of chemical engineering and provides the reader with contemporary methods and tools to solve them - Summarizes in a clear and straightforward way, the contemporary trends in the interaction between mathematics and chemical engineering vital to chemical engineers in their daily work - Includes classical analytical methods, computational methods, and methods of symbolic computation - Covers the latest cutting edge computational methods, like symbolic computational methods
Author: Daan Frenkel
Publisher: Elsevier
ISBN: 0080519989
Category : Science
Languages : en
Pages : 661
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Book Description
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.
Author: John Ingham
Publisher: John Wiley & Sons
ISBN: 3527614222
Category : Technology & Engineering
Languages : en
Pages : 640
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Book Description
In this book, the modelling of dynamic chemical engineering processes is presented in a highly understandable way using the unique combination of simplified fundamental theory and direct hands-on computer simulation. The mathematics is kept to a minimum, and yet the nearly 100 examples supplied on www.wiley-vch.de illustrate almost every aspect of chemical engineering science. Each example is described in detail, including the model equations. They are written in the modern user-friendly simulation language Berkeley Madonna, which can be run on both Windows PC and Power-Macintosh computers. Madonna solves models comprising many ordinary differential equations using very simple programming, including arrays. It is so powerful that the model parameters may be defined as "sliders", which allow the effect of their change on the model behavior to be seen almost immediately. Data may be included for curve fitting, and sensitivity or multiple runs may be performed. The results can be seen simultaneously on multiple-graph windows or by using overlays. The resultant learning effect of this is tremendous. The examples can be varied to fit any real situation, and the suggested exercises provide practical guidance. The extensive experience of the authors, both in university teaching and international courses, is reflected in this well-balanced presentation, which is suitable for the teacher, the student, the chemist or the engineer. This book provides a greater understanding of the formulation and use of mass and energy balances for chemical engineering, in a most stimulating manner. This book is a third edition, which also includes biological, environmental and food process examples.
