The field of quantum and molecular simulations has experienced
strong growth since the time of the early software packages. A
recent study, showed a large increase in the number of people
publishing papers based on ab initio methods from about 3,000 in
1991 to roughly 20,000 in 2009, with particularly strong growth in
East Asia. Looking to the future, the question remains as to how
these methods can be further integrated into the R&D value
chain, bridging the gap from engineering to manufacturing.
Using successful case studies as a framework, Industrial
Applications of Molecular Simulations demonstrates the capability
of molecular modeling to tackle problems of industrial relevance.
This book presents a wide range of various modeling techniques,
including methods based on quantum or classical mechanics,
molecular dynamics, Monte Carlo simulations, etc. It also explores
a wide range of materials, from soft materials such as polymeric
blends widely used in the chemical industry to hard or inorganic
materials such as glasses and alumina.
- Demonstrates how modeling can solve everyday problems for
scientists in industry
- Provides a broad overview of theoretical approaches
- Presents a wide range of applications in areas such as
materials research, catalysis, pharmaceutical development and
- Emphasizes the relationship between theory and experiments
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