Predicting Fuel Properties of Potential Biofuels Using an Improved Artificial Neural Network Based on Molecular Structure
Speaker: Dr. Hunter Mack, University of Massachusetts Lowell
Date: Oct 26, 2018; Time: 2:30pm Location: BPB Rm. 131
Abstract: The next generation of alternative fuels is being investigated through advanced chemical and biological production techniques for the purpose of finding suitable replacements to diesel and gasoline while lowering production costs and increasing process yields. Chemical conversion of biomass to fuels provides a plethora of pathways with a variety of fuel molecules, both novel and traditional, which may be targeted. In the search for new fuels, an initial, intuition-driven prediction of fuel compounds with desired properties is required. Due to the high cost and significant production time needed to synthesize these materials for testing, a predictive model would allow chemists to screen fuel properties of potentially desirable fuel candidates at the ideation stage. Recent work has shown that predictive models, in this case artificial neural networks (ANN’s) analyzing quantitative structure property relationships (QSPR’s), can predict the cetane number (CN) of a proposed fuel molecule with relatively small error. A fuel’s CN is a measure of its ignition quality, typically defined using prescribed ASTM standards and a cetane testing engine. Alternatively, the analogous derived cetane number (DCN), obtained using an Ignition Quality Tester (IQT), is a direct measurement alternative to the CN that uses an empirical inverse relationship to the ignition delay found in the constant volume combustion chamber apparatus. Model validation and expansion of the experimental database used in this study implemented DCN data acquired using an IQT. The present work improves on an existing model by optimizing the model architecture along with the key learning variables of the ANN and by making the model more generalizable to a wider variety of fuel candidate types. The approach enables researchers to focus on promising molecules by eliminating less favorable candidates in relation to their ignition quality.
Biographical Sketch: Hunter Mack is an Assistant Professor in the Department of Mechanical Engineering at the University of Massachusetts Lowell. His research focuses on combustion, biofuels, and energy efficiency. Prior to joining UML, he was a Project Scientist & Lecturer at the University of California at Berkeley, a Senior Engineer at solar concentrator start-up Banyan Energy, and a Postdoctoral Researcher in the Combustion Analysis Laboratory at UC Berkeley. He received his M.S. (2005) and Ph.D. (2007) from UC Berkeley with an emphasis on multi-component fuels in Homogeneous Charge Compression Ignition (HCCI) engines. He also holds a B.S. in Mechanical Engineering from Washington University in St. Louis and a B.A. in Physics from Hendrix College (Conway, Arkansas).