(63a) Applications of Computational Chemistry and Molecular Simulation for Product and Process Development

Applications of computational chemistry and molecular simulation for product and process development at Air Products and Chemicals, Inc., a manufacturer of industrial gases and chemicals, will be discussed. The company serves customers in industrial, energy, technology, personal care, and electronics markets worldwide with a unique portfolio of atmospheric gases, process and specialty gases, performance materials, and equipment and services. Example applications of computational chemistry and molecular simulation will be selected from business areas including industrial-scale gas production, polymers, and electronics. Classical and quantum chemical methodologies, as well as microkinetic modeling and structure-activity correlation techniques, have been employed and will be discussed.