Conformational Theory of Large Molecules PDF Download

Author: Wayne L. Mattice
Publisher: Wiley-Interscience
ISBN:
Category : Science
Languages : en
Pages : 480

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Book Description
Ubiquitous computers, coupled with software packages for the visualization and manipulation of atom-based polymer models, also contribute to increased use of the technique.

Author: Matthias Rehan
Publisher: Springer
ISBN: 3540497374
Category : Technology & Engineering
Languages : en
Pages : 490

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Book Description
Over the past 40 years, RIS models for hundreds of polymer structures have been developed, and now the RIS approach is available in several software packages. However, users are often faced with the time-consuming task of finding the appropriate RIS parameters among the literature. This book facilitates this task by providing a comprehensive overview of the models available. It reviews the literature from the very first applications to the end of 1994, comprises synthetic as well as naturally occuring macromolecules, and tabulates all the pertinent features of published models. It will thus help readers, even those new to this method, to take advantage of this computationally efficient way of assessing the conformational properties of macromolecular systems.

Author: J. Laane
Publisher: Springer Science & Business Media
ISBN: 9401120749
Category : Science
Languages : en
Pages : 640

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Book Description
From the beginnings of modern chemistry, molecular structure has been a lively area of research and speculation. For more than half a century spectroscopy and other methods have been available to characterize the structures and shapes of molecules, particularly those that are rigid. However, most molecules are at least to some degree non-rigid and this non-rigidity plays an important role in such diverse areas as biological activity, energy transfer, and chemical reactivity. In addition, the large-amplitude vibrations present in non-rigid molecules give rise to unusual low-energy vibrational level patterns which have a dramatic effect on the thermodynamic properties of these systems. Only in recent years has a coherent picture of the energetics and dynamics of the conformational changes inherent in non-rigid (and semi-rigid) molecules begun to emerge. Advances have been made in a number of different experimental areas: vibrational (infrared and Raman) spectroscopy, rotational (microwave) spectroscopy, electron diffraction, and, most recently, laser techniques probing both the ground and excited electronic states. Theoretically, the proliferation of powerful computers coupled with scientific insight has allowed both empirical and ab initio methods to increase our understanding of the forces responsible for the structures and energies of non-rigid systems. The development of theory (group theoretical methods and potential energy surfaces) to understand the unique characteristics of the spectra of these floppy molecules has also been necessary to reach our present level of understanding. The thirty chapters in this volume contributed by the key speakers at the Workshop are divided over the various areas. Both vibrational and rotational spectroscopy have been effective at determining the potential energy surfaces for non-rigid molecules, often in a complementary manner. Recent laser fluorescence work has extended these types of studies to electronic excited states. Electronic diffraction methods provide radial distribution functions from which both molecular structures and compositions of conformational mixtures can be found. Ab initio calculations have progressed substantially over the past few years, and, when carried out at a sufficiently high level, can accurately reproduce (or predict ahead of time) experimental findings. Much of the controversy of the ARW related to the question of when an ab initio is reliable. Since the computer programs are readily available, many poor calculations have been carried out. However, excellent results can be obtained from computations when properly done. A similar situation exists for experimental analyses. The complexities of non-rigid molecules are many, but major strides have been taken to understand their structures and conformational processes.

Author: Yuji Sasanuma
Publisher: John Wiley & Sons
ISBN: 1119716667
Category : Science
Languages : en
Pages : 500

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Book Description
Conformational Analysis of Polymers Comprehensive resource focusing on theoretical methods and experimental techniques to analyze physical polymer chemistry Connecting varied issues to demonstrate the impact on areas like biodegradability, environmental friendliness, structure-property relationship, and molecular design, Conformational Analysis of Polymers introduces theoretical methods and experimental techniques to analyze physical polymer chemistry. Opening with a description of fundamental concepts and then describing the conformational characteristics of various polymers, including different heteroatoms and chemical species, the text continues onto the applications of density functional theory (DFT) to polymer crystals and structure-property relationships. The book concludes by bringing these issues together to demonstrate their practical impact on different areas of the field. Various methods and techniques, including DFT, statistical mechanics, NMR, spectroscopy, and molecular orbital theory, are also covered. Written by a highly qualified author, Conformational Analysis of Polymers explores sample topics such as: Fundamentals of polymer physical chemistry: stereochemistry of polymers, models for polymeric chains, Flory-Huggins theory, and rubber elasticity Quantum chemistry for polymers: ab initio molecular orbital theory, DFT, NMR parameters, and periodic DFT of polymer crystals Statistical mechanics of polymeric chains: basic rotational isomeric state (RIS) scheme, refined RIS method, inversional-rotational isomeric state method, and probability theory for RIS scheme Experimental techniques: NMR and scattering methods Providing a timely update to the field of chain conformations of synthetic polymers and connecting fundamental theoretical approaches, experimental techniques, and case study applications; Conformational Analysis of Polymers is an essential resource for polymer chemists, physicists, and material scientists, industrial engineers who synthesize and process polymers, and academic researchers.

Author: Alan E. Tonelli
Publisher: CRC Press
ISBN: 1351336215
Category : Science
Languages : en
Pages : 223

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Book Description
Among the materials found in Nature’s many diverse living organisms or produced by human industry, those made from polymers are dominant. In Nature, they are not only dominant, but they are, as well, uniquely necessary to life. Conformations: Connecting the Chemical Structures and Material Behaviors of Polymers explores how the detailed chemical structures of polymers can be characterized, how their microstructural-dependent conformational preferences can be evaluated, and how these conformational preferences can be connected to the behaviors and properties of their materials. The authors examine the connections between the microstructures of polymers and the rich variety of physical properties they evidence. Detailed polymer architectures, including the molecular bonding and geometries of backbone and side-chain groups, monomer stereo- and regiosequences, comonomer sequences, and branching, are explicitly considered in the analysis of the conformational characteristics of polymers. This valuable reference provides practicing materials engineers as well as polymer and materials science students a means of understanding the differences in behaviors and properties of materials made from chemically distinct polymers. This knowledge can assist the reader design polymers with chemical structures that lead to their desired material behaviors and properties.

Author: Ken Dill
Publisher: Garland Science
ISBN: 1136672982
Category : Science
Languages : en
Pages : 1026

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Book Description
Molecular Driving Forces, Second Edition E-book is an introductory statistical thermodynamics text that describes the principles and forces that drive chemical and biological processes. It demonstrates how the complex behaviors of molecules can result from a few simple physical processes, and how simple models provide surprisingly accurate insights into the workings of the molecular world. Widely adopted in its First Edition, Molecular Driving Forces is regarded by teachers and students as an accessible textbook that illuminates underlying principles and concepts. The Second Edition includes two brand new chapters: (1) "Microscopic Dynamics" introduces single molecule experiments; and (2) "Molecular Machines" considers how nanoscale machines and engines work. "The Logic of Thermodynamics" has been expanded to its own chapter and now covers heat, work, processes, pathways, and cycles. New practical applications, examples, and end-of-chapter questions are integrated throughout the revised and updated text, exploring topics in biology, environmental and energy science, and nanotechnology. Written in a clear and reader-friendly style, the book provides an excellent introduction to the subject for novices while remaining a valuable resource for experts.

Author:
Publisher: Academic Press
ISBN: 0123812712
Category : Science
Languages : en
Pages : 701

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Book Description
The combination of faster, more advanced computers and more quantitatively oriented biomedical researchers has recently yielded new and more precise methods for the analysis of biomedical data. These better analyses have enhanced the conclusions that can be drawn from biomedical data, and they have changed the way that experiments are designed and performed. This volume, along with the 2 previous Computer Methods volumes for the Methods in Enzymology serial, aims to inform biomedical researchers about recent applications of modern data analysis and simulation methods as applied to biomedical research. - Presents step-by-step computer methods and discusses the techniques in detail to enable their implementation in solving a wide range of problems - Informs biomedical researchers of the modern data analysis methods that have developed alongside computer hardware - Presents methods at the "nuts and bolts" level to identify and resolve a problem and analyze what the results mean

Author: Stefano Antonio Mezzasalma
Publisher: Academic Press
ISBN: 0080557988
Category : Science
Languages : en
Pages : 247

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Book Description
Macromolecules in Solution and Brownian Relativity illustrates the recent picture of statistical physics of polymers and polymer solutions that emerges from some paradigms of contemporary science joint together. Among its principal aims are discussing the consequences of a novel self-diffusion theory, which benefits from an extension towards relativistic-like principles, and the generalization of usual concepts met in polymer science in terms of geometry alone. The monograph gives the whole fundamentals necessary to handle the view proposed, which is set in the final chapters. All the formers see about to provide the reader with a comprehensive treatation of the necessary fundamentals of classical, relativistic, quantum and statistical mechanics. Among the most important mechanical theories ever developed, a chapter on the Brownian movement and another on macromolecules prepare the ground that is specific to face universality and scaling behaviors in polymer solutions. The scope of the book is therefore two-fold: On the one hand, it wishes to involve the readers and scholars into a new research on polymer physics and chemistry. On the other, to get close chemical physicists and physical chemists to disciplines which, traditionally, are far from their direct fields of interest. - Cross-disciplinarity - Novelty - Potentiality

Author: Wiley
Publisher: John Wiley & Sons
ISBN: 1118582837
Category : Technology & Engineering
Languages : en
Pages : 1605

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Book Description
The book provides comprehensive, up-to-date information on the physical properties of polymers including, viscoelasticity, flammability, miscibility, optical properties, surface properties and more. Containing carefully selected reprints from the Wiley's renowned Encyclopedia of Polymer Science and Technology, this reference features the same breadth and quality of coverage and clarity of presentation found in the original.

Author: Muhammad Imran Malik
Publisher: Elsevier
ISBN: 012822598X
Category : Technology & Engineering
Languages : en
Pages : 670

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Book Description
Molecular Characterization of Polymers presents a range of advanced and cutting-edge methods for the characterization of polymers at the molecular level, guiding the reader through theory, fundamentals, instrumentation, and applications, and supporting the end goal of efficient material selection and improved material performance. Each chapter focuses on a specific technique or family of techniques, including the different areas of chromatography, field flow fractionation, long chain branching, static and dynamic light scattering, mass spectrometry, NMR, X-Ray and neutron scattering, polymer dilute solution viscometry, microscopy, and vibrational spectroscopy. In each case, in-depth coverage explains how to successfully implement and utilize the technique. This practical resource is highly valuable to researchers and advanced students in polymer science, materials science, and engineering, and to those from other disciplines and industries who are unfamiliar with polymer characterization techniques. - Introduces a range of advanced characterization methods, covering aspects such as molecular weight, polydispersity, branching, composition, and tacticity - Enables the reader to understand and to compare the available technique, and implement the selected technique(s), with a view to improving properties of the polymeric material - Establishes a strong link between basic principles, characterization techniques, and real-life applications