Industrial Applications of Molecular Simulations

Using successful case studies as a framework, this volume demonstrates the capability of molecular modeling to tackle problems of industrial relevance. The book presents a wide range of various modeling techniques, from ab initio methods to classical potentials and molecular dynamics. The text also explores a wide range of materials, from soft materials such as polymeric blends that are widely employed in the chemical industry to hard or inorganic materials such as glasses and alumina. Modelers and scientists interested in learning how modeling can help them will find this an ideal resource.