الصفحة 1
الصفحة 1
Nuclear Energy : Principles, Practices, and Prospects
The world faces serious difficulties in obtaining the energy that will be needed in coming decades for a growing population, especially given the problem of climate change caused by fossil fuel use. This book presents a view of nuclear energy as an important carbon-free energy option. It discusses the nuclear fuel cycle, the types of reactors used today and proposed for the future, nuclear waste disposal, reactor accidents and reactor safety, nuclear weapon proliferation, and the cost of electric power. To provide background for these discussions, the book begins with chapters on the history of the development and use of nuclear energy, the health effects of ionizing radiation, and the basic physics principles of reactor operation. The text has been rewritten and substantially expanded for this edition, to reflect changes that have taken place in the eight years since the publication of the first edition and to provide greater coverage of key topics. These include the Yucca Mountain repository plans, designs for next-generation reactors, weapons proliferation and terrorism threats, the potential of alternatives to nuclear energy, and controversies about low-level radiation.
New Algorithms for Macromolecular Simulation
Molecular simulation is a widely used tool in biology, chemistry, physics and engineering. This book contains a collection of articles by leading researchers who are developing new methods for molecular modelling and simulation. Topics addressed here include: multiscale formulations for biomolecular modelling, such as quantum-classical methods and advanced solvation techniques; protein folding methods and schemes for sampling complex landscapes; membrane simulations; free energy calculation; and techniques for improving ergodicity. The book is meant to be useful for practitioners in the simulation community and for those new to molecular simulation who require a broad introduction to the state of the art.
Interphases and Mesophases in Polymer Crystallization I
Polyethylene forms a two-dimensional hexagonal phase, stable at 3 GPa depending on molecular length, which in recent years has been claimed to intervene in crystallization prior to the formation of the usual orthorhombic phase even at atmospheric pressure. This claim is evaluated and shown to be without substance. There is very little evidence that the theoretical possibility of thin lamellae being more stable in the hexagonal phase than the orthorhombic at atmospheric pressure, if the former has sufficiently low fold surface free energy, does occur in practice. But the existence of single crystals of the orthorhombic phase unambiguously shows that they did not have a hexagonal precursor; that would have made them threefold twins. The overwhelming mass of evidence is that orthorhombic and hexagonal phases crystallize independently in accordance with the phase diagram and kinetic competition during growth, as has been understood since the hexagonal phase was discovered.
High performance computing for drug discovery and biomedicine
Explores the application of high-performance computing (HPC) technologies to computational drug discovery (CDD) and biomedicine. Collects CDD approaches that, together with HPC, can revolutionize and automate drug discovery process, such as knowledge graphs, natural language processing (NLP), Bayesian optimization, automated virtual screening platforms, alchemical free energy workflows, fragment-molecular orbitals (FMO), HPC-adapted molecular dynamic simulation (MD-HPC), and the potential of cloud computing for drug discovery. And delves into computational algorithms and workflows for biomedicine, featuring an HPC framework to assess drug-induced arrhythmic risk, digital patient applications relevant to the clinic, virtual human simulations, cellular and whole-body blood flow modeling for stroke treatments, prediction of the femoral bone strength from CT data, and many more subjects.
Free Energy Calculations : Theory and Applications in Chemistry and Biology
This volume sets out to present a coherent and comprehensive account of the concepts that underlie different approaches devised for the determination of free energies. The reader will gain the necessary insight into the theoretical and computational foundations of the subject and will be presented with relevant applications from molecular-level modelling and simulations of chemical and biological systems. Both formally accurate and approximate methods are covered using both classical and quantum mechanical descriptions. A central theme of the book is that the wide variety of free energy calculation techniques available today can be understood as different implementations of a few basic principles.
Free Energy and Self-Interacting Particles
This book examines a system of parabolic-elliptic partial differential eq- tions proposed in mathematical biology, statistical mechanics, and chemical kinetics. In the context of biology, this system of equations describes the chemotactic feature of cellular slime molds and also the capillary formation of blood vessels in angiogenesis. There are several methods to derive this system. One is the biased random walk of the individual, and another is the reinforced random walk of one particle modelled on the cellular automaton. In the context of statistical mechanics or chemical kinetics, this system of equations describes the motion of a mean field of many particles, interacting under the gravitational inner force or the chemical reaction
