Research Project Summary

1984-1986 Computational Chemistry: Self-Consistent Electron Pairs

University of Kaiserslautern, Wilfred Meyer

1986-1990 Computer-Aided Organic Synthesis

Computer Aided Organic Synthesis and Automatic Extraction of Chemical Concepts from Reaction Databanks, Austrian Industrial Science Foundation (FFF), Chemie Linz and RISC-Linz (RetroSyn software system).

1989-2003 Machine Learning (in industry) Quality control, production modeling and chemistry

Implementation of machine learning methods to extract information from known data. . UNI-SOFTWARE PLUS, Fischer Ski and Voest Alpine (ANALYSIS++ system).

1991-Present Octane Number Studies: Machine Learning and reactive system modeling

Determination of octane number, thermodynamics and other chemical properties based on chemical structure, ÖMV and UNI-SOFTWARE PLUS (REACTION and ANALYSIS++)

1996-1999 REFORM: EU ESPRIT #22897:machine learning methods for rolling mill production models

Contribution: Object-oriented framework in C+: ANALYSIS++. (Main partners: UNI-SOFTWARE PLUS and Fuzzy Logic Laboratory Linz, Voest-Alpine and Johannes Kepler University, Linz, Austria).

1998-1999 Austrian Science Foundation (FWF), Project S-70 (a cooperation of 11 research labs in Austria)

"Theory and Applications of Digital Image Processing and Pattern Recognition". ANALYSIS++ for digital images. Partner: Vienna University of Technology, Pattern Recognition and Image Processing Group (PRIP).

2000-2003 PLANET: Platform on Auto-Ignition Numerical Engine Simulation Tools (G3Rd-CT-1999-0019)

Contribution: Generated a decane mechanism and combined with a α-methylnapthalene mechanism.

2003-2005 NICE: New Integrated Combustion System for future Passenger car Engines (TIP3-CT-2004-506201)

Contribution: Generation of extensive decane and higher mechanisms.

2003-2005 CECOST subproject: Soot Formation during the Combustion of Complex Fuels

Contribution: Development and Generation of direct pathways to soot precursors in hydrocarbon mechanisms

2003-2005 MINKNOCK: Improving Engine Performance and Efficiency by Minimization of Knock Probability

Contribution: Phase Optimized Skelatel mechanisms using machine learning methods for larger CFD codes.

2003-2005 LESSCO2: (ENK6-CT-2002-00616)

Contribution: AccumPRISM method for larger CFD codes to approximate chemical source terms.

2003-2005 Swedish Natural Science Research Council

Contribution: Further development of phase optimized mechanisms in ignition, engine and flame simulations.

2006 Eco-Engines Summer School

Contribution: Lecturer of course in Chemical Kinetics at Ecole du Pétrole et des Moteurs / IFP School.

2006-present Division of Fluid Dynamics, Energy Sciences Department, Lund University

Contribution: Mechanism Development (Generation and Reduction) and ISAT code for use in CFD calculations

2006 European Center for Soft Computing, Mieres, Spain (visiting researcher)

Contribution: Data-Mining using chemical substructures

2008-2011 Swedish Natural Science Research Council: 2007-3977

Project: Computationally Efficient Technique for Managing a Wide Range of Kinetic Information in CFD Calculations Through Large Scale Tabulation

2008-present CNRS, Nancy, France, Frederique Battin-LeClerc

Project: multiple 3 month (Oct.-Nov.) visits as researcher: Combustion Chemistry (Diesel and Biofuels), JTHERGAS Thermodynamic Calculator Software: 2008, 2009, 2010

2010-2014 COST Network: Detailed Chemical Models for Cleaner Combustion.

Contribution: Management Committee representative for Sweden, Core Committee, Dissemination officer,

website developer and one of the principle writers of the proposal.

2015-2019 COST Network: SMARTCATS: Chemistry of Smart Carriers and Technologies

Work package leader: Standard definition for data collection and mining toward a virtual chemistry of smart carriers