报告题目：Optimization of kinetic reaction mechanisms as a source of chemical information

报告人： Dr. Tamás Turányi

报告人单位：Institute of Chemistry, ELTE Eotvos Loránd University, Budapest, Hungary

报告时间：Mar.11 (Monday)3:00pm-5:00pm

报告地点：B-518, Lee Shau Kee Building of Science and Technology

邀请人:Prof. Bin Yang

Abstract：

Detailed reaction mechanisms are created using information for the elementary reactions from several sources, like direct measurements and theoretical (TST and master equation) methods for the calculation of the rate coefficients. The mechanisms obtained are tested against indirect measurement data, like ignition delay time measurements in shock tubes and rapid compression machines, laminar burning velocity and flame speciation measurements. Frenklachet al., Wanget al. and several other authors suggested the optimization of detailed reaction mechanisms, which means the tuning of the thermodynamic and kinetic parameters within their uncertainty limits to obtain better agreement with the indirect experimental data. Most of the previous optimization studies were “engineering optimizations”, which means that the obtained mechanisms are better applicable in several practical applications, but the tuned parameters do not have physical meaning. Our suggestion is that the optimization should be carried out in a controlled way and then the obtained fitted parameters have model-independent chemical meaning. The same approach is applicable for the routine processing and interpretation of indirect combustion experimental data. The recommended procedure is illustrated by several examples and the possible pitfalls are also discussed.A series of methods and computational tools for mechanism optimization has been developed at the ELTE Chemical Kinetics Laboratory. Indirect and direct experimental data related to hydrogen, syngas, methanol, ethanol, butanol and methane combustion were encoded to ReSpecTh Kinetics Data Format XML files. The RKD format is an extension of the PrIMe data format, and it allows software independent and permanent storage of data. Optima++ is a C++ language framework code for writing and reading RKD-format files, mechanism testing and optimization. All codes and data files are all available at the ReSpecTh web site.

Bio:

Experience

1983-1995 Central Research Institute for Chemistry of the Hungarian Academy of Sciences

Positions: Junior Research Fellow (1983-86), Research Fellow (1986-91),

Senior Research Fellow (1991-95)

1995-Department of Physical Chemistry, ELTE E？tv？s Loránd University

Positions: Senior Research Fellow (1995-99), Associate Professor (1999-2007),

Head of the ELTE Chemical Kinetics Laboratory (2006-),

Professor of Chemistry (2007-),

Director of the ELTE Institute of Chemistry (2015-)

Prizes:

1990Akadémiai Díj (Prize of the Hungarian Academy of Science (shared))

1993Akadémiai Ifjúsági Díj (Junior Prize of the Hungarian Academy of Science)

1993Sugden Prize from The British Section of the Combustion Institute

2001-2004Széchenyi Professorial Scholarship

2010Award of Excellence of the Hungarian Academy of Science and the Hungarian Academic Press

2011Polányi Prize of the Chemistry Section of the Hungarian Academy of Science

Professional Organizations:

Chair of the Hungarian Section of ’The Combustion Institute’

Chair of the Reaction Kinetics and Photochemistry Working Committee of the Hungarian Academy of Sciences