Increasingly useful in materials research and development,
molecular modeling is a method that combines computational
chemistry techniques with graphics visualization for simulating and
predicting the structure, chemical processes, and properties of
materials.
Molecular Modeling Techniques in Materials Science explores the
impact of using molecular modeling for various simulations in
industrial settings. It provides an overview of commonly used
methods in atomistic simulation of a broad range of materials,
including oxides, superconductors, semiconductors, zeolites, glass,
and nanomaterials. The book presents information on how to handle
different materials and how to choose an appropriate modeling
method or combination of techniques to better predict material
behavior and pinpoint effective solutions. Discussing the
advantages and disadvantages of various approaches, the authors
develop a framework for identifying objectives, defining design
parameters, measuring accuracy/accounting for error, validating and
assessing various data collected, supporting software needs, and
other requirements for planning a modeling project. The book
integrates the remarkable developments in computation, such as
advanced graphics and faster, cheaper workstations and PCs with new
advances in theoretical techniques and numerical algorithms.
Molecular Modeling Techniques in Materials Science presents the
background and tools for chemists and physicists to perform
"in-silico" experiments to understand relationships between the
properties of materials and the underlying atomic structure. These
insights result in more accurate data for designing
application-specific materials that withstand real
processconditions, including hot temperatures and high
pressures.
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