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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 molecular dynamics, to classical molecular
dynamics, also being complemented by coarse-graining and continuum
methods. Also included is an overview of how the development of
these computational tools has enabled the possibility of exploring
nanoscopic details and using such information for the prediction of
physical and chemical properties that are not always possible to be
obtained experimentally.
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, interfaces, catalysis, surface phenomena and solids Although the book is not formally divided into methods and
applications, the chapters are arranged starting with those that
discuss new algorithms, methods and techniques, followed by several
important applications.
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