Boston Academic Researchers Symposium

The Boston Academic Researchers Symposium is a Chemical Engineering conference organized by Northeastern University Department of Chemical Engineering’s graduate student council, which took place today at Northeastern University.  Researches from Massachusetts Institute of Technology, Harvard University, Boston University, Tufts University, and the University of Massachusetts at Boston were present.

Nate Harms presented a poster on AutoTST, like the one he’ll be sending to Ireland next week.

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Congratulations, Rasha!

Rasha Atwi has successfully defended her master’s thesis on July, 17th 2018 titled “A Kinetic Study of the Formation of Nitrogen Heterocycles During Hydrothermal Liquefaction of Micro-algae.” She will be going on to pursue a PhD at Tuft’s University!

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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 fire safety concerns. Predicting the combustion behavior of these novel HHCs earlier in the design process will save much time, effort, and expense. The chemical kinetic models for describing HHC combustion are highly complex, comprising thousands of elementary reactions involving hundreds of chemical species. To effectively predict these combustion behaviors, we must automate the construction of kinetic models. This project will use a computational approach known as machine learning to help model these complex reacting systems. This breakthrough will enable us to develop an automated reaction mechanism generation tool to create detailed kinetic models for combustion of HHCs. The methodology proposed in this work are not only novel and necessary, but will be widely applicable in other aspects of automated mechanism generation. The integrated educational objective of this CAREER project is to develop a series of computational modules teaching students to solve problems throughout their chemical engineering curriculum.

The research approach is to extend and apply automated Reaction Mechanism Generator (RMG) software to create detailed kinetic models for combustion of any mix of hydrocarbons containing any combination of halogen atoms. Optimized decision-tree and novel convolutional neural network algorithms from the field of machine learning will be extended to enable the necessary restructuring of parameter estimation codes. Quantum chemistry calculations will be automated to supplement literature searches to generate the necessary training data. The model-generating tool will be validated against available experimental data from key example compounds, and used to explain the remarkable combustion behavior of these compounds. The educational program is aligned with the research, developing a series of computational modules that will be integrated into existing classes. These modules will teach students to use Python and SciPy to solve chemical engineering problems. The integration of teaching modules for scientific computing throughout the undergraduate chemical engineering curriculum will help prepare a generation of graduate engineers for a workplace in which data analysis, processing, and computation are increasingly important.

Project abstract at NSF

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CEFRC Summer School

CEFRC Summer School at Princeton University

Graduate students Emily, David, Krishna, and Nate attended the Combustion Energy Frontier Research Center’s (CEFRC) Combustion Summer School, held at Princeton University, from June 24-29, 2018.

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Welcome Chikpezili Ajulu!

We are pleased to welcome Chikpezili (Zil) Ajulu (M.S) from mechanical engineering to the CoMoChEng group!

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MLSE Conference

The Machine Learning in Science and Engineering (MLSE) conference took place in Pittsburgh, PA, from June 6-8, 2018 where Krishna and Dr. Richard West presented “Unsupervised machine learning for data-driven representations of reactions.”

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ESSCI Spring Technical Meeting

The ESSCI Meeting took place on March 4-7, 2018 at Penn State University where Nate and Richard presented.

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Presentations at the Regional Kinetics and Dynamics Conference

The Regional Kinetics and Dynamics Conference took place at Northeastern University where Priyanka, Krishna, and Carl gave talks.

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NECS Meeting

The New England Catalysis Society meeting took place at Worcester Polytechnic Institute (WPI), where Dr. West gave a talk titled, “Implementing linear scaling relations in RMG-Cat for automated generation of microkinetic models,” and David, Emily, and Krishna presented a poster titled, “Reaction mechanism generator for heterogeneous catalysis (RMG-Cat): Ongoing and future developments.”

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Welcome New Graduate Students!

We are thrilled to welcome three new graduate students to the CoMoChEng group! Please welcome Emily Mazeau (Ph.D), David Farina (Ph.D) and Priyanka Satpute (M.S.). See their bios here!

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