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Automatic generation of Chemical Models

Objective

The scientific software company SCM, the Center for Molecular Modeling at Ghent University, and the Leonhard group at RWTH Aachen University, who share established collaborations in method development and software implementation as well as in the training of PhD students, propose to develop new concepts and tools to advance the field of complex reaction systems modelling. The automatic derivation of complex chemical models from molecular simulations has the potential to become a very cost-effective tool in the design of industrial chemical reactors. This has driven the enormous progress in the field over the past decades but the exploration of complex reaction networks currently still requires an extensive (and sometimes unfeasible) amount of manual labor. We will surmount these manual bottlenecks by extending established methodologies (ChemTraYzer, ReaxFF and transition state theory) and by addressing their main limitations (scaling towards extended systems, overall reliability and the quantum-mechanical description of anharmonic modes, respectively) with new theoretical models and their corresponding implementations in user-friendly simulation software. The project contains four well-aimed research-oriented work packages, with one ESR taking the lead in each topic but with plenty opportunities to collaborate and exchange results. Each topic touches upon the expertise of all beneficiaries, yet they all have their own commercial or academic perspective on the project. Research actions are organized in conjunction with local and network-wide training, including academic and industrial specialist courses, transferable skills training, (international) workshops and training-through-research. The training events are dispersed throughout the timeline of the project, which will be an ideal platform for the ESRs to flourish and become future leaders in academic or industrial research.

Field of science

  • /natural sciences/computer and information sciences/software/application software/simulation software
  • /natural sciences/computer and information sciences/software

Call for proposal

H2020-MSCA-ITN-2018
See other projects for this call

Funding Scheme

MSCA-ITN-EID - European Industrial Doctorates

Coordinator

SOFTWARE FOR CHEMISTRY & MATERIALS BV
Address
De Boelelaan 1083
1081 HV Amsterdam
Netherlands
Activity type
Private for-profit entities (excluding Higher or Secondary Education Establishments)
EU contribution
€ 413 186,48

Participants (2)

RHEINISCH-WESTFAELISCHE TECHNISCHE HOCHSCHULE AACHEN
Germany
EU contribution
€ 308 963,60
Address
Templergraben 55
52062 Aachen
Activity type
Higher or Secondary Education Establishments
UNIVERSITEIT GENT
Belgium
EU contribution
€ 313 280
Address
Sint Pietersnieuwstraat 25
9000 Gent
Activity type
Higher or Secondary Education Establishments