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This book describes the forcefields/interatomic potentials that are used in the atomistic-scale and molecular dynamics simulations. It covers mechanisms, salient features, formulations, important aspects and case studies of various forcefields utilized for characterizing various materials (such as nuclear materials and nanomaterials) and applications. This book gives many help to students and researchers who are studying the forcefield potentials and introduces various applications of atomistic-scale simulations to professors who are researching molecular dynamics.
This book focuses on the modern development of techniques for analysis of the hierarchical structure of polymers from both the experimental and theoretical points of view. Starting with molecular and crystal symmetry, the author explains fundamental and professional methods, such as wide- and small-angle X-ray scattering, neutron diffraction, electron diffraction, FTIR and Raman spectroscopy, NMR, and synchrotron radiation. In addition, the author explains another indispensable method, computer simulation, which includes energy calculation, lattice dynamics, molecular dynamics, and quantum chemistry. These various methods are described in a systematic way so that the reader can utilize them for the purpose of 3D structure analysis of polymers. Not only such analytical knowledge but also the preparation techniques of samples necessary for these measurements and the methods of analyzing the experimental data collected in this way are given in a concrete manner. Examples are offered to help master the principles of how to clarify the static structures and dynamic structural changes in the phase transitions of various kinds of crystalline polymers that are revealed by these novel methods. The examples are quite useful for readers who want to apply these techniques in finding practical solutions to concrete problems that are encountered in their own research. The principal audience for this book is made up of young professional researchers including those working in industry, but it can also be used as an excellent reference for graduate-level students.This book is the first volume of a two-volume set with Structural Science of Crystalline Polymers: A Microscopically Viewed Structure-Property Relationship being the second volume by the same author.
This volume focuses on recent developments in metallacrown chemistry. While the field was established in 1989 by Professor Vincent Pecoraro and numerous applications had been proposed, there has been a recent surge in the practical applications for this class of molecules. Written by leaders in the metallacrown chemistry field this book addresses recent developments. The single-molecule magnet properties of metallacrowns are presented along with discussions on their ability to bind DNA, as well as their potency to serve as building blocks for supramolecular structures. The volume is not only intended for those who work directly in the field of metallacrowns but it also appeals to those working in the aligned fields of metallamacrocyclic chemistry, self-assembly chemistry, and supramolecular chemistry. This dedicated volume serves as an encyclopedic reference for those wishing to gain insight into the field.