Computational approach for separation benzene from cyclohexane

Hydrocarbons play important role in the petrochemicals industry, such as a primary energy source for current civilization. The predominant use of hydrocarbons is as a combustible fuel source. The majority of hydrocarbons found on earth naturally occur in crude oil. Due to their similar chemical structure and physical properties, the separation and purification of individual component of hydrocarbons are quite challenging. Various methods have been proposed for this particular application, it is, however, most of these methods employ volatile and hazardous chemicals compounds. In recent years, ionic liquids have been proposed as “green” solvent due to their excellent chemical and physical properties. Large numbers of ionic liquids have been proposed as potential solvent for this particular application. However, it should be highlighted that with huge number of potential ionic liquids available, the experiment try-and-error is not practical. A tool to a priori predict the best of best ionic liquids for this application is very crucial.