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Over the past few decades, several approaches have been developed for designing nano-structured or molecularly-structured materials. These advances have revolutionized practically all fields of science and engineering, providing an additional design variable, the feature size of the nano-structures, which can be tailored to provide new materials with very special characteristics. Nanomaterials: Design and Simulation explores the role that such advances have made toward a rational design of nanostructures and covers a variety of methods from ab initio electronic structure techniques, ab initio...

This invaluable book focuses on the mechanisms of formation of a solid-electrolyte interphase (SEI) on the electrode surfaces of lithium-ion batteries. The SEI film is due to electrochemical reduction of species present in the electrolyte. It is widely recognized that the presence of the film plays an essential role in the battery performance, and its very nature can determine an extended (or shorter) life for the battery. In spite of the numerous related research efforts, details on the stability of the SEI composition and its influence on the battery capacity are still controversial. This...

The latest developments in quantum and classical molecular dynamics, related techniques, and their applications to several fields of science and engineering. Molecular simulations include a broad range of methodologies such as Monte Carlo, Brownian dynamics, lattice dynamics, and molecular dynamics (MD).

Features of this book:

- Presents advances in methodologies, introduces quantum methods and lists new techniques for classical MD

- Deals with complex systems: biomolecules, aqueous solutions, ice and clathrates, liquid crystals, polymers

- Provides chemical reactions,...

Electrocatalysts are the heart of power devices where electricity is produced via conversion of chemical into electrical energy. - pressive advances in surface science techniques and in first pr- ciples computational design are providing new avenues for signi- cant improvement of the overall efficiencies of such power dev- es, especially because of an increase in the understanding of el- trocatalytic materials and processes. For example, the devel- ment of high resolution instrumentation including various electron and ion-scattering and in-situ synchrotron spectroscopies, elect- chemical...

Electrocatalysts are the heart of power devices where electricity is produced via conversion of chemical into electrical energy. - pressive advances in surface science techniques and in first pr- ciples computational design are providing new avenues for signi- cant improvement of the overall efficiencies of such power dev- es, especially because of an increase in the understanding of el- trocatalytic materials and processes. For example, the devel- ment of high resolution instrumentation including various electron and ion-scattering and in-situ synchrotron spectroscopies, elect- chemical...

This work gives a comprehensive overview on materials, processes and technological challenges for electrochemical storage and conversion of energy. Optimization and development of electrochemical cells requires consideration of the cell as a whole, taking into account the complex interplay of all individual components. Considering the availability of resources, their environmental impact and requirements for recycling, the design of new concepts has to be based on the understanding of relevant processes at an atomic level.