Welcome, Chris Blais!

We are pleased to welcome Chris Blais to the CoMoChEng group for a PhD!

Posted in Updates | Leave a comment

Research Assistants Wanted!

The Computational Modeling in Chemical Engineering (CoMoChEng) group at Northeastern University is hiring undergraduate research assistants! (also MS and PhD students and a PostDoc)

Please complete a form to register interest or apply for a position.

Posted in Uncategorized | Leave a comment

Congratulations, Krishna, for winning a CRE travel award!

Krishna Sirumalla won the Catalysis and Reaction Engineering Division travel award to attend the 2019 AICHE annual meeting in Orlando, Fl, where he will present three talks: Message Passing Attention Networks for Reaction Rate Estimation, Autonomous Systems for Experimental and Data-Driven Modeling of Combustion Kinetics, and An Automated Management Framework for High Fidelity Quantum Chemistry Calculations.

Posted in Updates | Leave a comment

NSF Funding for Cantera Development

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 Sustained Scientific Innovation (CSSI) program. The project, titled “Frameworks: Collaborative Research: Extensible and Community-Driven Thermodynamics, Transport, and Chemical Kinetics Modeling with Cantera: Expanding to Diverse Scientific Domains“, will develop the Cantera software platform in service of three objectives: (i) extend Cantera’s scientific capabilities to support the development of transformative technologies; (ii) expand Cantera’s user base in fields including electrochemistry, heterogeneous catalysis, and atmospheric chemistry; and (iii) broaden participation in the software’s development and management to improve Cantera’s sustainability and usability.

Cantera logo

Learn more about Cantera at https://cantera.org

Posted in Grants | Leave a comment

RMG-Cat at North American Catalysis Society Meeting

Emily presented the latest advancements in RMG-Cat at 26th North American Catalysis Society Meeting which took place in Chicago from 23-28 June 2019.

  1. E. Mazeau, K. Blondal, C. F. Goldsmith, and R. H. West. Automated Construction of Microkinetic Models with RMG-Cat for Mapping the Degree of Rate Control. 26th North American Catalysis Society Meeting (NAM26). Chicago, IL. 23 – 28 June 2019
RMG-cat (RMG logo and silhouette of a cat)
Posted in Presentations | Leave a comment

AutoTST at International Numerical Conference on Combustion

Prof. West and Nate presented AutoTST-2.0 at International Numerical Conference on Combustion which took place in Aachen, Germany from 6 – 8 May 2019

  1. R. H. West and N. Harms. AutoTST: automated transition state theory calculations for high- throughput calculation of chemical kinetics. 17th International Conference on Numerical Combustion. Aachen, Germany. 6 – 8 May 2019.

Posted in Presentations | Leave a comment

Congratulations, Aberdeen, RISE Award Winner!

Aberdeen Dinius, an undergraduate researcher in the CoMoChEng lab, won both the Outstanding Student Research award in the Engineering and Technology (Undergraduate) category and the overall RISE Excellence in Innovation award (with $1,000 cash) at Northeastern’s Research Innovation and Scholarship Expo (RISE) 2019 for her research poster titled “Transition State Theory Calculations for Hydrogen Abstractions Reactions of Biofuels”.

Photo of Aberdeen standing in front of her poster.
Aberdeen presenting her poster at the RISE expo
Posted in Updates | Leave a comment

Presentations at US national combustion meeting

The 11th national combustion meeting took place in Pasadena, CA from 24-27th March 2019, where Prof. West and David presented three talks.

  1. K. E. Niemeyer, R. L. Speth, B. W. Weber, and R. H. West. A review of evidence-based best practices for developing research software in combustion. 11th US National Combustion Meeting. Pasadena, California. 24 – 27 March 2019. (Zenodo)
  2. R. H. West and C. F. Goldsmith. The effects of roaming radical reactions on global combustion properties of transportation fuels. 11th US National Combustion Meeting. Pasadena, California. 24 – 27 March 2019.
  3. D. Farina, S. K. Sirumalla, D. Sotir, and R. H. West High Fidelity Thermochemistry for Kinetic Modeling of Methyl Chloride Combustion. 11th US National Combustion Meeting. Pasadena, California. 24 – 27 March 2019.

Posted in Presentations | Leave a comment

Posters at Research, Innovation and Scholarship Expo (RISE)

The 2nd RISE Expo took place on 4th March 2019 where undergraduate students Carl, Aberdeen, Ben, and Anthony presented three posters.

1. C. Underkoffler, N. Harms, and R. H. West. Including 1-D hindered rotors of molecular geometry in automated transition state theory calculations. RISE: Research, Innovation, and Scholarship Expo. Northeastern University, Boston, MA. 4th April 2019.
2. A. Dinius‡, N. Harms†, and R. H. West. Transition state theory calculations for hydrogen abstraction reactions of biofuels. RISE: Research, Innovation, and Scholarship Expo. Northeastern University, Boston, MA. 4th April 2019. (Winner of overall “Innovation” and “Outstanding Student Research: Engineering and Technology” awards)
3. A. Stohr, B. Hoare, N. Harms, R. H. West, Automatically analyzing the accuracy of combustion mechanisms through jet-stirred reactor simulations. RISE: Research, Innovation, and Scholarship Expo. Northeastern University, Boston, MA. 4th April 2019.

Posted in Presentations | Leave a comment

Presentations at 2018 annual AIChE national meeting at Pittsburgh

The Annual AIChE national meeting took place at David L. Lawrence Center, Pittsburgh from October 28 – November 2, where Nate, Krishna, and Emily presented three talks.

  1. N. D. Harms, S. K. Sirumalla†, and R. H. West. Assessing Discrepancies in Kinetic Parameters and Improving Combustion Models through Metaheuristic Optimization. AIChE Annual Meeting. Pittsburgh, PA. 28 October – 2 November 2018.
  2. E. Mazeau, D. Farina, R. H. West, K. Blondal, and C. F. Goldsmith. Mapping the Degree of Rate Control Using Automated Construction of Microkinetic Models with RMG-Cat. AIChE Annual Meeting. Pittsburgh, PA. 28 October – 2 November 2018.
  3. S. K. Sirumalla, N. D. Harms, and R. H. West. Transition State Geometry Prediction Using Neural Embeddings of Transition State Graphs. AIChE Annual Meeting. Pittsburgh, PA. 28 October – 2 November 2018.

Posted in Presentations | Leave a comment