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Computational molecular and materials modeling has emerged to
deliver solid technological impacts in the chemical,
pharmaceutical, and materials industries. It is not the
all-predictive science fiction that discouraged early adopters in
the 1980s. Rather, it is proving a valuable aid to designing and
developing new products and processes. People create, not
computers, and these tools give them qualitative relations and
quantitative properties that they need to make creative decisions.
With detailed analysis and examples from around the world, Applying
Molecular and Materials Modeling describes the science,
applications, and infrastructures that have proven successful.
Computational quantum chemistry, molecular simulations,
informatics, desktop graphics, and high-performance computing all
play important roles. At the same time, the best technology
requires the right practitioners, the right organizational
structures, and - most of all - a clearly understood blend of
imagination and realism that propels technological advances. This
book is itself a powerful tool to help scientists, engineers, and
managers understand and take advantage of these advances.
Computational molecular and materials modeling has emerged to
deliver solid technological impacts in the chemical,
pharmaceutical, and materials industries. It is not the
all-predictive science fiction that discouraged early adopters in
the 1980s. Rather, it is proving a valuable aid to designing and
developing new products and processes. People create, not
computers, and these tools give them qualitative relations and
quantitative properties that they need to make creative decisions.
With detailed analysis and examples from around the world, Applying
Molecular and Materials Modeling describes the science,
applications, and infrastructures that have proven successful.
Computational quantum chemistry, molecular simulations,
informatics, desktop graphics, and high-performance computing all
play important roles. At the same time, the best technology
requires the right practitioners, the right organizational
structures, and - most of all - a clearly understood blend of
imagination and realism that propels technological advances. This
book is itself a powerful tool to help scientists, engineers, and
managers understand and take advantage of these advances.
High-temperature materials is a fast-moving research area with
numerous practical applications. Materials that can withstand
extremely high temperatures and extreme environments are generating
considerable attention worldwide; however, designing materials that
have low densities, elevated melting temperatures, oxidation
resistance, creep resistance, and intrinsic toughness encompass
some of the most challenging problems in materials science.
The current search for high-temperature materials is largely based
on traditional, trial-and-error experimental methods which are
costly and time-consuming. An effective way to accelerate research
in this field is to use recent advances in materials simulations
and high performance computing and communications (HPCC) to guide
experiments. This synergy between experiment and advanced materials
modeling will significantly enhance the synthesis of novel
high-temperature materials.
This volume collects recent work from experimental and
computational scientists on high-temperature materials and
emphasizes the potential for collaboration. It features
state-of-the-art materials modeling and recent experimental
developments in high-temperature materials. Topics include
fundamental phenomena and properties; measurements and modeling of
interfacial phenomena, stresses, growth of defects, strain, and
fracture; and electronic structure and molecular dynamics.
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