Biofuel synthesis aided by computer simulations?
The research for novel materials in biofuel synthesis and process development could get a boost from computer based predictive materials modeling. A recent study published in the prestigious scientific journal Nature Communications reveals that using high-throughput screening and powerful high performance computers new materials can be identified for separation of ethanol from water. These are zeolites, materials having crystalline structure mostly made up of silicon, aluminum, and oxygen forming a framework with cavities inside where water may be trapped. The computer based simulation used complex algorithms and by calculating parameters like the product of ethanol selectivity and loading was able to identify and rank possible candidate zeolites with increased selectivity towards the ethanol purification from aqueous solution.
This is just the first step in the identification of possible materials and their use in energy related application. Possible candidates need to be synthesized and their properties tested in real-life applications.
Nonetheless, before that, molecular modeling and simulation makes this task a little bit easier.