Refining: Catalysis and Separations

In a petroleum refinery, crude petroleum feedstock is converted into useful compounds such as gasoline, liquefied petroleum gas (LPG), asphalt, and so on. Production of commodity polymers such as polyethylene or polypropylene may also take place using the olefins that are produced during the refining process. A great number of processes are used in refineries, including distillation, catalytic cracking, catalytic reforming, isomerization and alkylation, to name just a few. Accelrys software and services can help to elucidate reaction mechanisms, predict thermodynamic and kinetic data, and ultimately, lead the design of improved catalysts and refinery processes. The solutions can be tailored to the processes for your particular application.

Related Software and Services:

• Materials Studio DMol³ - density functional theory (DFT) quantum mechanical code to simulate chemical processes and predict properties
• Materials Studio CASTEP - density functional theory (DFT) quantum mechanical code to simulate the properties of solids, interfaces, and surfaces
• Materials Studio Forcite Plus - classical simulation, molecular dynamics and analysis tools
• Materials Studio Sorption - fundamental property prediction
• Contract Research & Scientific Consulting Services - our experts can work with your scientists to provide solutions to specific challenges

Zeolites

Materials such as zeolites are used in separations, cracking and isomerization. Modeling can be used to predict the effects, for example, of altering the acidity, pore size, or framework elements. In addition to reaction thermodynamics and kinetics, modeling can yield properties such as loading curves and Henry constants.

Related Case Study:

Computational Studies of the Methanol to Gasoline Process –
Improved Catalysts and Processes

Metal and Metal Oxides

Catalytic reactions on surfaces of these materials are employed for hydrogenation, deyhdrogenation, partial oxidation, for example. Modeling can help you to optimize catalyst activity and specificity, as well as provide detailed information about the structure of these materials.

Related Case Study:

The Crystal Structures of Nickel(II) and Cobalt(II) 2,6-Naphthalenedicarboxylate Tetrahydrate

Metallocenes

Metallocenes are widely used as homogeneous polymerization catalysts. In addition to improving catalyst activity and specificity, modeling can be used to design a metallocene to produce a targeted degree of polymer tacticity.

Related Case Study:

Understanding the Mechanism of Chromium- Catalyzed Ethylene Trimerization (Sasol Technology)

Bibliography - Refining:Catalysis and Separations

1. “Structural and physico-chemical properties of high-silica mordenite,” Yasunori Oumi, Takehide Kanai, Baowang Lu, Tsuneji Sano, Microporous and Mesoporous Materials 2007, 101, 127–133.
2. “Examination of Spinel and Nonspinel Structural Models for g-Al2O3 by DFT and Rietveld Refinement Simulations,” Mingyong Sun, Alan E. Nelson, and John Adjaye, J. Phys. Chem. B 2006, 110, 2310-2317.
3. “Methyl Chloride Production from Methane over Lanthanum-Based Catalysts,” Simon G. Podkolzin, Eric E. Stangland, Mark E. Jones, Elvira Peringer, and Johannes A. Lercher, J. Am. Chem. Soc. 2007, 129, 2569-2576.
4. “Direct Phenol Synthesis by Selective Oxidation of Benzene with Molecular Oxygen on an Interstitial-N/Re Cluster/Zeolite Catalyst,” Rajaram Bal, Mizuki Tada, Takehiko Sasaki, and Yasuhiro Iwasawa, Angew. Chem. Int. Ed. 2006, 45, 448 –452.
5. “New insights into parameters controlling the selectivity in hydrocracking reactions,” E. Benazzi, L. Leite, N. Marchal-George, H. Toulhoat, and P. Raybaud, Journal of Catalysis 217 (2003) 376–387.
6. “Salts of Aromatic Carboxylates: The Crystal Structures of Nickel(II) and Cobalt(II) 2,6-Naphthalenedicarboxylate Tetrahydrate,” J. A. Kaduk and J. A. Hanko, J. Appl. Crystallogr. 2001, 34, 720-714.
7. “A DFT Study toward the Mechanism of Chromium-Catalyzed Ethylene Trimerization,” W. Janse van Rensburg, C. Grove, J.P. Steynberg, K.B. Stark, J.J. Huyser, P.J. Steynberg, Organometallics 2004, 23, 1207-1222