RAPID Reaction Software Ecosystem
Lead Team Members: Dion Vlachos (PI), Raul Lobo, Marat Orazov, Michela Taufer, Sunita Chandrasekaran
Supporting Team Members: Sashank Kasiraju
Grad Students: Himaghna Bhattacharjee, Eric Chen, Max Cohen, Vinson Liao, Jonathan Lym, Yifan Wang, Gerhard Wittreich, Michael Abramovich, Sophia Kurdziel, Xue (Sherry) Zong
This project focuses on building next-generation modeling software and data to analyze, design and optimize modular manufacturing processes. We will leverage software, simulations and databases to streamline existing manufacturing steps and to develop new manufacturing steps for alternative energy feedstocks, such as natural gas or biomass, in order to produce the same chemicals, but in ways that are cleaner, safer, and more energy efficient.
Researchers Dion Vlachos (principal investigator), Marat Orazov and Sunita Chandrasekaran of the University of Delaware will lead the project, in partnership with Process Systems Enterprise, Dow Chemical Company, University of Minnesota and University of Massachusetts.
A key technology gap identified in the RAPID roadmap is a lack of models and catalysts for focus areas, including commodity chemicals, natural gas and biomass. Development of this new software platform will provide the necessary tools, models, and data to advance reactor-based RAPID enterprise. In particular, the project will accelerate the development of new catalysts by replacing traditional experimentation with data-driven tools and simulations that can help reduce the time and cost from discovery to commercialization and market delivery.
Creating a data hub for information detailing the reaction parameters of high-value molecules, and methods to predict the properties of novel materials with improved selectivity, activity and robustness, will advance industry knowledge necessary to meet the Department of Energy’s goals for increasing efficiency, reducing energy usage and feedstock waste, and decreasing the environmental impact of clean energy manufacturing.
While this project focuses on heterogeneous catalysis — chemical reactions between materials of different phases (think of solids, liquids and gases) — the methods developed may also be applicable to chemical reactions between molecules belonging to the same phase (homogeneous), as well as those that involve electricity (electrocatalysis).