[Colloquium] Reminder: Seminar Announcement: Computational Combustion Chemistry - Tues, 10/25

[Ninfa Mayorga]

Computation Institute Presentation 

Speaker: Stephen J. Klippenstein, Chemical Sciences and Engineering Division, Argonne National Laboratory
Date: October 25, 2011
Time: 1:00 PM - 2:00 PM
Location: The University of Chicago, Searle 240A, 5735 S. Ellis Ave., Argonne National Lab, TCS Building, Room 5172

Computational Combustion Chemistry

Abstract:
A long-standing goal for combustion research involves the development of predictive simulations for internal combustion engines. Such simulations must consider the chemistry of combustion together with the dynamics of reacting flows. The chemical aspects of the problem are of increasing importance as we consider the transition to as yet unspecified biofuels. Furthermore, numerous proposed engine design concepts involve combustion at lower temperatures, where the chemical kinetics of combustion is central to stable operation. Chemical models for combustion typical consist of thermochemical and kinetic data for thousands of reactions. Recent advances in theoretical/computational chemistry allow for the meaningful a priori prediction of the kinetic properties for many of these reactions. In this talk, we will review the current state-of-the-art for such calculations. We will also discuss a variety of ways in which improved utilization of computational resources could enhance the value of computational combustion chemical modeling. 

Information: This talk will be broadcast via the Access Grid at both locations - (Computation Institute) Searle/Room 240A and (Argonne) TCS Building 240/Room 5172