PNNL

Abstract

An elementary reaction during cracking of a hydrocarbon in a nanoporous silicalite catalyst includes ejection of a hydrid ion as shown in the picture. The reaction was simulated by means of quantum molecular dynamics. The central goal of petroleum refineries consists in the transformation of crude oil into a variety of useful products, among which fuels play a crucial role.[1] Presently, important companies are using state-of-the-art technology to investigate new and more efficient refining processes, that may additionally lead to a cleaner environment. Unfortunately, this type of investigation demands costly investment and is highly empirical[2, 3] due to the number of variables, properties, and pathways that characterize the refining processes. On the other hand, the intense competition among catalyst manufacturers has challenged basic research.