The CoMoChEng group at Northeastern University is part of a collaborative effort to further develop and support the successful and popular open-source modeling software Cantera, a suite of tools for problems involving chemical kinetics, thermodynamics, and transport processes. Together, we recently secured $2.5m funding from the NSF Office of Advanced Cyberinfrastructure (OAC) under the Cyberinfrastructure for […]
Exascale Catalytic Chemistry (ECC) Led by a team from Sandia National Laboratories, and in collaboration with Argonne National Laboratory, Pacific Northwest National Laboratory, and Brown University, our group in the Chemical Engineering department at Northeastern University is pleased to begin work on an $8M project to develop a suite of computational tools that will allow […]
In September 2018, we began work on an exciting new project in collaboration with Mike Burke’s group at Columbia University, that we call the “AutoScience” project. The goal is to couple automated calculations and automated experiments together using automatically generated models that are automatically analyzed. Then we can all retire! The collaborative 3-year project is […]
In 2018 Prof. West won an NSF CAREER award for a $503,888 grant titled “CAREER: Predictive kinetic modeling of halogenated hydrocarbon combustion.” Halogenated hydrocarbons (HHCs) are widely used as both refrigerants and fire suppressants. Driven by environmental and economic considerations, there is rapid innovation in the industry, but the next generation of HHC compounds raise […]
In 2016 Prof. West won a $259,990 grant titled “Resolving discrepancies in detailed kinetic models of combustion via automated transition state theory calculations.” In order to develop cleaner and more efficient engines, and to make better use of both petroleum-derived and alternative fuels, engineers need a better understanding of combustion. Computer models that can accurately […]
ChE Assistant Professor Richard West was awarded a $140K NSF Grant to “Identify and resolve discrepancies in kinetic models of hydrocarbon combustion“. Computational kinetic modeling of combustion chemistry has made significant progress in recent decades. Dozens of recent models, which describe tens of thousands of simultaneous reactions between thousands of intermediate species, are capable of […]
In 2013 we were awarded a $100k Doctoral New Investigator (DNI) Grant by the American Chemical Society Petroleum Research Fund. In January 2014 we began work on the project, titled “Transition-State Prediction for High-Throughput Calculation of Accurate Chemical Reaction Rates”. Even conventional engine designs require hundreds of hours of costly tuning to optimize, for each […]