The Computational Modeling in Chemical Engineering group attended the 32nd Regional Meeting on Kinetics and Dynamics on January 25, 2014. The conference was held at Trinity College in Hartford, CT. The group had a great presence at the meeting with Fariba, Pierre, Belinda and Victor presenting the following four talks:

• F. Seyedzadeh Khanshan and R.H. West. “Generating Mechanism for Biofuels: Updating Reaction Families.”
• P.L. Bhoorasingh and R.H. West. “Group-Additive Estimation of Distances for Transition State Geometries.”
• B. Slakman and R.H. West. “Automatic Mechanism Generation for Liquid-Phase Systems.”
• V.R. Lambert and R.H. West. “Comparing Detailed Kinetic Models.”

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:

• P.L. Bhoorasingh and R.H. West. Automatic transition state searches for on-the-fly kinetic calculations. Extended abstract (proceedings paper)
• B. Slakman and R.H. West. Automatic mechanism generation for liquid-phase reaction kinetics. Extended abstract (proceedings paper)
• F. Seyedzadeh Khanshan and R.H. West. Using Reaction Mechanism Generator (RMG) to build detailed kinetic model of biofuels. Extended abstract (proceedings paper)

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 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.

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.

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.

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, 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.