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H2020Doctoral network2018–2022

AutoCheMo · Automatic generation of Chemical Models

Horizon 2020 — Marie Skłodowska-Curie Actions

Duration
2018-09-01 → 2022-08-31
EU contribution
€1,035,430
Participants
3
Scheme
MSCA-ITN

Lines connect the coordinator with its partners.

Results in brief

Automatic generation of Chemical Models

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, have come together to train four PhD students in the development of 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. AutoChemo set out to surmount these manual bottlenecks by extending established methodologies (such as the ChemTraYzer and ReaxFF codes for modelling reactivity, and transition state theory) and by addressing their main limitations (scaling towards extended systems, overall reliability and the quantum-mechanical (QM) description of anharmonic modes, respectively) with new theoretical models and their corresponding implementations in user-friendly simulation software. The project contained four well-aimed research-oriented work packages, with one fellow taking the lead in each topic but with plenty of opportunities to collaborate and exchange results. Each topic touches upon the expertise of all partners, yet they all have their own commercial or academic perspective on the project. Research actions were organized in conjunction with local and network-wide training, including academic and industrial specialist courses, transferable skills training, (international) workshops and training-through-research. Furthermore, the novel methods developed during the action have been released to the modelling community as part of SCM's Amsterdam Modeling Suite (AMS).

Data: CORDIS, © European Union

Project 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.

Original text from CORDIS.

Participants

  • SOFTWARE FOR CHEMISTRY & MATERIALS BV · AMSTERDAMCoordinatorNetherlands
  • RHEINISCH-WESTFAELISCHE TECHNISCHE HOCHSCHULE AACHEN · AachenGermany
  • UNIVERSITEIT GENT · GentBelgium

Links

Data: CORDIS, © European Union