Industrial Applications of Molecular Simulations

1st Edition

Marc Meunier

CRC Press
Published October 18, 2019
Reference - 421 Pages
ISBN 9780367382117 - CAT# K450136

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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 electronics

  • Emphasizes the relationship between theory and experiments


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