Research importance

THE CONVERSION OF HYDROCARBONS INTO USEFUL PRODUCTS (like gasoline, diesel, etc.) represents a key aspect in the petrochemical industry. In general, the transformation process involves several mechanisms with the simultaneous control of many physical variables. In order to optimize the transformation of raw compounds and obtain the best quality products it is necessary to have a deep knowledge of the conversion process. Unfortunatetly, the complexity of the transformation process plus the economical cost of the instrumantation complicates the exploration of new physico-chemical pathways that could lead to more energetic hydrocarbons at a reasonable price. Therefore, it becomes important to investigate the transformation of hydrocarbons with methods that show more systematic and less expensive.

Contribution to the research

WE HAVE INVESTIGATED THE TRANSFORMATION OF HYDROCARBONS BY USING ZEOLITES. These are crystal structures with pores of molecular dimensions where the conversion of hydrocarbons takes place. The zeolites are one of the most economical additives for the production of high-octane gasoline. We have determined the physical variables that play important roles in the catalysis of hydrocarbons and analyzed the dynamical behavior of reactants during the key moments of the transformation. For this, we had resort to state of the art techniques based on quantum physics, algorithms that almost scale linearly with the size of the system and parallel computing. Our cluster models contain most of the important ingredients of real zeolites that lead to the catalysis.

Benefits for the Scientific Community and Society

OUR WORK HAS IDENTIFIED REACTION MECHANISMS BETWEEN ZEOLITES AND HYDROCARBONS and, concurrently, has established the role of important factors (like that played by the temperature, spatial confinment and presence of acidic sites) that rule the catalytic transformation of special types of hydrocarbons. The investigation exhibits the basic principles that originate the catalysis at the molecular level, and shows the possibility to manipulate important physical variables for the design of new catalytic materials. It is now our goal to propose new catalytic structures with better performance, inside a low-cost constriction frame, that may produce more energetic hydrocarbons.

Future projection

BASED ON OUR KNOWLEDGE ABOUT THE CATALYSIS GIVEN INSIDE ZEOLITIC STRUCTURES, the second stage of our research is to be focused on more radical proposals. Namely, the building of new catalytic materials for the conversion of atmospheric contaminats. The material should have a crystal structure to grant both, geometrical and reaction-channel selectivities. It should also withstand high-temperature degradation and contain impurities as catalytic centers. It is important to recall that atmospheric pollution in large cities is one of the main promoters of different human diseases and, in small towns, it is responsible for animal health and agricultural deterioration.