This book highlights the fundamentals for understanding the essential problems and latest progresses in basic water science. Water is the most abundant, fundamental and important matter in nature. Arguably it is also the material that human beings study the most but misunderstand the most. Compared with the environmental science and engineering research activities on water resources, water pollution and water usage closely related to social problems at the macro level, basic scientific res...

This book provides a relatively complete introduction to the methods used in computational condensed matter. A wide range of electronic structure theories are introduced, including traditional quantum chemistry methods, density functional theory, many-body perturbation theory, and more. Molecular dynamics simulations are also discussed, with extensions to enhanced sampling and free-energy calculation techniques including umbrella sampling, meta-dynamics, integrated tempering sampling, etc....

This book fills the gap between failure analysis theory and the actual conducts of the failure cases. The book demonstrates the main methodologies that have evolved over time and includes examples from the 1970s to date. Engineering calculations and estimation of system stresses and strengths are given in the relevant chapters. It presents a wide range of cases studies, ranging from mechanical engineering, metallurgy, mining, civil/structural engineering, electrical power systems, and radi...

As physical science advances, theoretical simulations become increasingly reflective of realistic systems, and experimental observations become more precise and refined. Thus, going beyond the Born–Oppenheimer approximation is inevitable. This book bases its discussion of condensed matter physics on the Schrödinger equation, considering both nuclear and electronic degrees of freedom. Particular attention is given to two types of phenomena: those, such as nuclear quantum effects, for which ...

Computational Materials Science provides the theoretical basis necessary for understanding atomic surface phenomena and processes of phase transitions, especially crystallization, is given. The most important information concerning computer simulation by different methods and simulation techniques for modeling of physical systems is also presented. A number of results are discussed regarding modern studies of surface processes during crystallization. There is sufficiently full information ...

This is a comprehensive overview of state-of-the-art computational methods based on orbital-free formulation of density functional theory completed by the most recent developments concerning the exact properties, approximations, and interpretations of the relevant quantities in density functional theory.The book is a compilation of contributions stemming from a series of workshops which had been taking place since 2002. It not only chronicles many of the latest developments but also summar...

Computational Materials Engineering is an advanced introduction to the computer-aided modeling of essential material properties and behavior, including the physical, thermal and chemical parameters, as well as the mathematical tools used to perform simulations. Its emphasis will be on crystalline materials, which includes all metals. The basis of Computational Materials Engineering allows scientists and engineers to create virtual simulations of material behavior and properties, to better ...

It has been recognised recently that the strange features of the quantum world could be used for new information transmission or processing functions such as quantum cryptography or, more ambitiously, quantum computing. These fascinating perspectives renewed the interest in fundamental quantum properties and lead to important theoretical advances, such as quantum algorithms and quantum error correction codes. On the experimental side, remarkable advances have been achieved in quantum optic...

Atomistic and Continuum Modeling of Nanocrystalline Materials develops a complete and rigorous state-of-the-art analysis of the modeling of the mechanical behavior of nanocrystalline (NC) materials. Among other key topics, the material focuses on the novel techniques used to predict the behavior of nanocrystalline materials. Particular attention is given to recent theoretical and computational frameworks combining atomistic and continuum approaches. Also, the most relevant deformation mech...

Wave or weak turbulence is a branch of science concerned with the evolution of random wave fields of all kinds and on all scales, from waves in galaxies to capillary waves on water surface, from waves in nonlinear optics to quantum fluids. In spite of the enormous diversity of wave fields in nature, there is a common conceptual and mathematical core which allows to describe the processes of random wave interactions within the same conceptual paradigm, and in the same language. The developm...

The book covers experiments and theory in the fields of ferroelectrics, ferromagnets, ferroelastics, and multiferroics. Topics include experimental preparation and characterization of magnetoelectric multiferroics, the modeling of ferroelectric and ferromagnetic materials, the formation of ferroic microstructures and their continuum-mechanical modeling, computational homogenization, and the algorithmic treatment in the framework of numerical solution strategies.

Chemical Reactor Modeling closes the gap between Chemical Reaction Engineering and Fluid Mechanics. The second edition consists of two volumes:Volume 1: Fundamentals.Volume 2: Chemical Engineering ApplicationsIn volume 1 most of the fundamental theory is presented. A few numerical model simulation application examples are given to elucidate the link between theory and applications. In volume 2 the chemical reactor equipment to be modeled are described. Several engineer...