Data Collection and Mining workshop

Proceedings of the WG4 Workshop held in Napoli April 5-6 2016

Databases, Software and Infrastructure

April 6th, 2016   –   Aula Scipione Bobbio

US government, Combustion Institute, and related initiatives for data collection and analytics

Philip Westmoreland
Department of Chemical and Biomolecular Engineering, NCSU – UNITED STATES

DataCite: Best Practices on Persistent Identifiers for Research Data

Laura Rueda
DataCite, Communications Director – SPAIN

Chemical information and data initiatives

Richard Kidd (remote talk)
Publisher, Royal Society of Chemistry, UNITED KINGDOM

Infrastructure Use Case: ChemConnect: Database within a resource description framework (RDFs)

Edward Blurock
Blurock Consulting AB, SWEDEN

How manage Data into the Collaborative Data Infrastructure: a general overview of EUDAT services

Claudio Cacciari, Giovanni Morelli

The SoBigData Infrastructure

Valerio Grossi

The SUMO-CHEM H2020 proposal, its structure and an example of Smart Energy Carriers

Antonio Laganà
Università degli Studi di Perugia, Dipartimento di Chimica, Biologia e Biotecnologie – ITALY

Smart Energy Carriers: Modeling, Data and Data analysis

April 5th, 2016   –   Biblioteca”Ferdinando Gasparini”

click on the title to download a pdf of the presentations

Uncertainty in the experimental products quantification during JSR hydrocarbon gas-phase reactions

Frédérique Battin-Leclerc
Laboratoire Reactions at Genie des Procedes, CNRS – LRGP – Nancy, FRANCE

Auto-ignition of Alcohol and Furan based Bio-fuels- Modeling, Experiments and Theory

Ravi Fernandes
Physikalisch-Technische Bundesanstalt Braunschweig – GERMANY

Modelling complex liquid transportation fuels: chemical compositions to combustion properties to highly reduced kinetic models

Stephen Dooley
Department of Chemical and Environmental Sciences, University of Limerick -IRELAND

Engine combustion modelling with FGM; the need for accurate and detailed chemistry models

Bart Somers
Eindhoven University of Technology- Eindhoven, NETHERLANDS

Sources of uncertainty of thermodynamic and reaction kinetic parameters

Gyorgy Lendvay
Institute of Materials and Environmental Chemistry, Research Centre for Natural Sciences, Hungarian Academy of Sciences – Budapest- HUNGARY

Investigation and quantification of facility effects in reaction kinetics experiments by simulation

Irenaeus Wlokas, Lei Deng, Philipp Niegemann, Mustapha Fikri, Tina Kasper, Christof Schulz, Andreas Kempf
University of Duisburg-Essen, GERMANY

Skeletal mechanism construction and chemistry tabulation: energy production analysis and the relaxation redistribution method

Mahdi Kooshkbaghi, Christos E. Frouzakis, Ilya Karlin and Konstantinos Boulouchos
Swiss Federal Institute of Technology (ETH) – Zurich SWITZERLAND

Collaboration of experimental data and simulation tools towards the development of predictive models

Alessandro Parente
Université Libre de Bruxelles – Bruxelles, BELGIUM

A Mechanism Reduction Method: Necessity analysis

Hakan Serhad Soyhan, Vedat Demirtaş, Hüseyin Karadeniz, Cem Sorusbay
Sakarya Üniversitesi – Sakarya – TURKEY

Chemical kinetic schemes to simulate combustion-generated inorganic nanoparticles

Amit Bhave*, Nicola Bianco*, Michael Hillman*, George Brownbridge*, Jethro Akroyd, Philipp Buerger**, Daniel Nurkowski**, Sebastian Mosbach**, Markus Kraft**
*CMCL Innovations – UK
**Department of Chemical Engineering and Biotechnology, University of Cambridge – UK

Measurement of key values in combustion: The heat flux burner method to determine laminar burning velocities

Stefan Voss
Institute of Thermal Engineering – Freiberg GERMANY

Continuation tools as a virtual test bench for chemical reaction mechanisms

Luigi Acampora, Francesco Saverio Marra
Istituto di Ricerche sulla Combustione, CNR – Napoli ITALY

Eulerian-Lagrangian spray modelling and computational fluid dynamics simulation and validation framework

Charalambos Chasos
Department of Mechanical Engineering, FREDERICK UNIVERSITY, Nicosia, CYPRUS

Databases and Systems Use Cases:
Presentation and Demo Session

April 6th, 2016   –   Aula Scipione Bobbio

ReSpecTh: a joint reaction kinetics, spectroscopy, and thermochemistry information system

Tamas Turanyi
Chemical Kinetics Laboratory, Institute of Chemistry, Eötvös University – HUNGARY 

Development of an UQ-Predictive Chemical Reaction Model for Syngas Combustion

N.A. Slavinskaya, J.H.Starcke, M.Abbasi, M. Auyelkhankyzy, U.Riedel*
W. Li, J. Oreluk, A. Hedge, A. Packard, M. Frenklach**

*German Aerospace Center (DLR), Inst. of Combustion Technology – GERMANY
** Mechanical Engineering, University of California at Berkeley, USA

“CURVE MATCHING” a generalized framework for model comparison with large sets of experiments

Alessandro Stagni, M. S. Bernardi, M. Pelucchi, L. M. Sangalli, A. Cuoci, A. Frassoldati, P. Secchi, T. Faravelli
Dip. di Chimica, Materiali ed Ingegneria Chimica, Politecnico di Milano – ITALY


Edward Blurock
Blurock Consulting AB, SWEDEN