Richard, Pierre, and Fariba are in San Francisco this August for the 35th International Symposium on Combustion. The Computational Modeling in Chemical Engineering group is presenting four posters on Wednesday. If you’re at the conference, you should come and check them out! Our graphical abstracts are below. Contact us for the full posters. RMG-Py: the […]
At the 2nd International Workshop on Flame Chemistry, Dr. West presented the group’s work on two projects related to automatic mechanism generation. The presentation was titled “Reaction Mechanism Generator: Toward High-Throughput Transition State Calculations, and Interpreting Existing Kinetic Models” (Presentation date: August 4, 2014) Links: View on SlideShare.net.
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 […]
CoMoChEng graduate student Belinda Slakman successfully defended her PhD thesis proposal this spring. Belinda’s presentation, “Using Reaction Mechanism Generator (RMG) to study complex liquid-phase systems”, was held on April 11, 2014. Well done Belinda! The CoMoChEng group now officially has three PhD candidates.
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 […]
At the 2013 Eastern States Section of the Combustion Institute Fall Technical Meeting Dr. West gave one of the invited plenary lectures, titled “Building detailed kinetic models of combustion chemistry.” (Presentation date: October 15, 2013.) Abstract: Over the last few decades, detailed kinetic models have become integral to combustion research. Comprehensive descriptions of intermediate species […]
At the 8th International Conference on Chemical Kinetics, Dr. West presented the group’s work on Finding Transition States Algorithmically for Automatic Reaction Mechanism Generation. (Presentation date: July 12, 2013.) We presented an automatic procedure to generate the transition state geometries that are required for automatic calculations of reaction rates via TST, in the context of […]
Thanks to generous sponsorship and help by the Department of Chemical Engineering and the College of Engineering at Northeastern University, the Computational Modeling in Chemical Engineering group was able to host the 31st Regional Conference on Kinetics and Dynamics in January 2013. We had many fantastic contributions from MIT, UMass Amherst, Trinity College, Syracuse University, […]
Members of the CoMoChEng group attended the 2012 AIChE Annual Meeting in Pittsburgh, PA. Pierre Bhoorasingh presented in the Reaction Path Analysis session (read abstract) and Fariba Seyedzadeh Khanshan in the Thermochemical Conversion of Forest/Plant Biomass session (read abstract). Richard West co-chaired another Reaction Path Analysis session (see program), and some of his previous work […]
We are delighted to welcome Belinda Slakman into the research group as a new PhD student. She joins us from Princeton University, via spell in industry. Read more on the People page.