ACS PRF Doctoral New Investigator Grant

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”.

American Chemical Society Petroleum Research Fund logo

Acknowledgment is made to the Donors of the American Chemical Society Petroleum Research Fund for support of this research.

Even conventional engine designs require hundreds of hours of costly tuning to optimize, for each fuel; novel engine designs depend even more critically on the combustion behavior of the fuels. More accurate kinetic models will allow proposed fuels, and engine designs, to be screened more reliably in silico, enabling significant savings in time and money.

Modern quantum chemistry methods allow reaction rate coefficients to be calculated ab inito with high accuracy, but the current pace of these high-accuracy rate calculations is at least an order of magnitude too slow. With the advance of High Performance Computing the bottle-neck is no longer the computation, but the human interaction required to set up the calculation. Only once these calculations are automated will predictive kinetics realize the full potential of ever-increasing computational power.

This project aims to determine how to locate transition state geometries automatically, so that quantum mechanical electronic structure calculations can calculate accurate reaction rate expressions without human input. The hypothesis is that the transition state geometry is mostly determined by the reaction family, the chemical structure near the reacting site, and the geometries of the reactants; a hierarchical group-contribution scheme, similar to that used to estimate reaction rates, should therefore, with modification, be able to estimate transition state geometries. Incorporated into a software platform that automatically generates detailed reaction mechanisms, and coupled with increasingly high-performance computers, this will enable the high-throughput calculation of thousands of accurate reaction rates for petroleum combustion and other fields.

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Congratulations, Pierre and Fariba!

CoMoChEng graduate students Pierre Bhoorasingh and Fariba Seyedzadeh Khanshan successfully defended their thesis proposals this fall. Pierre’s presentation, “Automated kinetic parameter calculation via transition state theory for bimolecular reactions to develop a 2,5:dimethylfuran combustion mechanism”, was held on November 14, 2013, and Fariba’s talk, “Using Reaction Mechanism Generator (RMG) to build detailed kinetic models of biofuels”, was on December 5, 2013.  Well done!

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CoMoChEng attends 2013 AIChE Annual Meeting

Professor West and graduate students Pierre, Fariba and Belinda attended the 2013 AIChE Annual Meeting in San Francisco, CA, from November 3-8, 2013. The group authored the following presentations:

Belinda, Fariba and Pierre visit Lombard Street in San Francisco.

Belinda, Fariba and Pierre visit Lombard Street in San Francisco.

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Eastern States Section of the Combustion Institute Plenary Lecture

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:

The Combustion Institute Logo

The Combustion Institute

Over the last few decades, detailed kinetic models have become integral to combustion research. Comprehensive descriptions of intermediate species and reaction pathways enable predictions of combustion properties such as ignition delays, flame speeds, and pollutant concentrations, at arbitrary conditions (temperature, pressure, composition) that may be important for engine design but hard to reach experimentally. With the proliferation of possible biofuel candidates, which are time-consuming and costly to develop, the predictive nature of these models becomes vital.

Detailed kinetic models contain thousands of intermediate species, connected by tens of thousands of elementary chemical reactions. Building such models for novel fuels poses formidable challenges.

I will review historical contexts for detailed kinetic models, discuss recent trends such as the renewed focus on small-molecule chemistry, and explain current methods to generate these models automatically, specifically focusing on open-source Reaction Mechanism Generator (RMG) software.

RMG stemmed from attempts to automate what researchers were already doing by hand, namely proposing reactions by analogy and estimating rates using rate rules, only with increased speed and rigor. However, continual advance of ab initio methods and high-performance computing heralds a paradigm shift, away from empirically-based rules, towards theory-based first-principles calculations. I will describe our progress in this direction.

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8th International Conference on Chemical Kinetics presentation on Finding Transition States Automatically

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 automatic kinetic model building software.

Links:

Read Extended Abstract
View on SlideShare.net.

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CoMoChEng members attend CEFRC summer school

Graduate students Fariba and Belinda attended the Combustion Energy Frontier Research Center’s (CEFRC) Combustion Summer School, held at Princeton University, from June 23-28, 2013. They took courses in Combustion Theory and Combustion Chemistry, attended a career panel, and spent an evening touring Philadelphia.

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Lab presents research at 8th U.S. Combustion Meeting

Professor Richard West and graduate students Pierre and Fariba attended the 8th U.S. National Combustion Meeting, from May 19-22, 2013 in Park City, UT. The group presented two posters:

  • P. L. Bhoorasingh and R. H. West. Automatic transition state searches for reaction mechanism generation.
  • F. Seyedzadeh Khanshan and R. H. West. Using Reaction Mechanism Generator (RMG) to build detailed kinetic models of biodiesel combustion.

The meeting was hosted by the University of Utah and the Western States Section of the Combustion Institute.

Canyons Resort and surrounding hills

Canyons Resort and surrounding hills. Photo by wonko CC BY-NC-SA

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Group hosts the 31st Regional Conference on Kinetics and Dynamics

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.
Kinetics Meeting 2013 poster

We had many fantastic contributions from MIT, UMass Amherst, Trinity College, Syracuse University, and of course, Northeastern University. The day was a great success, and was rounded out with a trip to Uno’s.
More details can be found on the conference webpage, where you can download the announcement poster and the full meeting schedule.

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CoMoChEng attend AIChE 2012 in Pittsburgh

AiChE 2012 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 on liquid phase oxidation was presented (read abstract). The snow storm in the north east meant most of our undergraduates were stuck for a few days extra after the undergraduate pre-conference, so turnout at the Northeastern University reception was great. We look forward to seeing you there next year in San Francisco!

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Belinda joins the group

Belinda
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.

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