Applications of quantum mechanics simulations in catalysis and fuel processing.

• Autorzy: Reynolds N.
• Konferencja: IV International Conference Catalysis and Adsorption in Fuel Processing and Environmental Protection, September 18-21, 2002, Kudowa Zdrój, Poland
• Języki publikacji: EN

Abstrakty

EN

Advances in computational methods and computer hardware allow the application of molecular modeling and quantum mechanics simulations methods for the study of catalysis and fuel processing. Studies of atomistic models, including periodic boundary conditions, can be performed for the study of heterogeneous and homogeneous catalysis. Through these simulation methods, the energetics and mechanisms involved in chemical reactions can be elucidated. The effect of changes in surface structure on the reactivity can be directly seen, providing molecular level insight into reaction mechanisms. Examples of the use of two types of density functional theory methods for the study of catalytic reactions will be discussed.

Słowa kluczowe

EN

molecular modeling; computational chemistry; quantum mechanics

• Wydawca: Oficyna Wydawnicza Politechniki Wrocławskiej
• Czasopismo: Prace Naukowe Instytutu Chemii i Technologii Nafty i Węgla Politechniki Wrocławskiej. Konferencje
• Rocznik: 2002
• Tom: Vol. 10, nr 57
• Strony: 115--118
• Opis fizyczny: Bibliogr. 9

Twórcy

autor

Reynolds N.

• Accelrys, 9685 Scranton Road, San Diego, CA 92121, USA