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Exploring recent developments in the field, Coarse-Graining of Condensed Phase and Biomolecular Systems examines systematic ways of constructing coarse-grained representations for complex systems. It explains how this approach can be used in the simulation and modeling of condensed phase and biomolecular systems. Assembling some of the most influential, world-renowned researchers in the field, this book covers the latest developments in the coarse-grained molecular dynamics simulation and modeling of condensed phase and biomolecular systems. Each chapter focuses on specific examples of evolving coarse-graining methodologies and presents results for a variety of complex systems. The contributors discuss the minimalist, inversion, and multiscale approaches to coarse-graining, along with the emerging challenges of coarse-graining. They also connect atomic-level information with new coarse-grained representations of complex systems, such as lipid bilayers, proteins, peptides, and DNA.
With contributions by numerous experts
This first book on this important and emerging topic presents an overview of the very latest results obtained in single-chain polymer nanoparticles obtained by folding synthetic single polymer chains, painting a complete picture from synthesis via characterization to everyday applications. The initial chapters describe the synthetics methods as well as the molecular simulation of these nanoparticles, while subsequent chapters discuss the analytical techniques that are applied to characterize them, including size and structural characterization as well as scattering techniques. The final chapters are then devoted to the practical applications in nanomedicine, sensing, catalysis and several other uses, concluding with a look at the future for such nanoparticles. Essential reading for polymer and materials scientists, materials engineers, biochemists as well as environmental chemists.
Our brutal century of atom bombs and spaceships can also be called the century ofpolymers. In any case, the broad spreading ofsynthetic polymer materials is one of thesigns of our time. A look at the various aspects of our life is enough to convince us that polymeric materials (textiles, pl- tics, rubbers) are as widely spread and important in our life as are other materials (metals and non-metals) derived from small molecules. Polymers have entered the life of the twentieth century as irreplaceable construction materials. Polymers differ from other substances by the size of their molecules which, appropriately enough, are referred to as macromolecules, since they consist of thousands or tens of thousands of atoms (molecular weight up to -4 6 10 ormore) andhave a macroscopic rectilinear length (upto 10 cm). The atoms ofa macromolecule are firmly held together by valence bonds, fo- ing a single entity. In polymeric substances, the weaker van der Waals forces have an effect on the components of the macromolecules which form the system. The structure of polymeric systems is more complicated than that oflow-molecular solids or liquids, but there are some common features: the atoms within a given macromolecule are ordered, but the centres ofmass of the individual macromolecules and parts of them are distributed randomly. Remarkably, the mechanical response of polymeric systems combines the elasticity of a solid with the fluidity of a liquid.
Filling a gap in the literature and all set to become the standard in this field, this monograph begins with a look at computational viscoelastic fluid mechanics and studies of turbulent flows of dilute polymer solutions. It then goes on discuss simulations of nanocomposites, polymerization kinetics, computational approaches for polymers and modeling polyelectrolytes. Further sections deal with tire optimization, irreversible phenomena in polymers, the hydrodynamics of artificial and bacterial flagella as well as modeling and simulation in liquid crystals. The result is invaluable reading for polymer and theoretical chemists, chemists in industry, materials scientists and plastics technologists.
The theory presented in this book explains in a consistent manner all dynamics effects observed in very concentrated solutions and melts of linear polymers from a macromolecular point of view. The presentation is compact and self-contained.
This extensive and comprehensive collection of lectures by world-leading experts in the field introduces and reviews all relevant computer simulation methods and their applications in condensed matter systems. Volume 2 offers surveys on numerical experiments carried out for a great number of systems, ranging from materials sciences to chemical biology, including supercooled liquids, spin glasses, colloids, polymers, liquid crystals, biological membranes and folding proteins.
Computer simulation is an essential tool in studying the chemistry and physics of liquids. Simulations allow us to develop models and to test them against experimental data. This book is an introduction and practical guide to the molecular dynamics and Monte Carlo methods.
This book is about applied materials research in industry. It presents various important topics and challenges and gives guidance to materials researchers who move to industry. The book focuses on the materials manufacturing issues for industrial application. It deals with developments and challenges in traditional materials areas, such as metals and ceramics, and new opportunities that have risen from nanotechnology and additive manufacturing. The chapters, written by senior people from large companies, include successful manufacturing undertakings, several distinct and unresolved manufacturing challenges, with the focus on approaches, timelines and the skills needed for future company research and development. The book provides a cross-section of current and future approaches valuable for new employees and academics working in industry.