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AutoCheMo

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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 a... ver más

31/08/2022

SCM

1M€

Presupuesto del proyecto: 1M€

Líder del proyecto

SOFTWARE FOR CHEMISTRY MATERIALS BV No se ha especificado una descripción o un objeto social para esta compañía.

TRL 4-5

Fecha límite participación Sin fecha límite de participación.

Ver 3 Participantes

Financiación concedida El organismo H2020 notifico la concesión del proyecto el día 2022-08-31

MSCA-ITN-2018: Innovative Training Networks

I+D

Cerrada hace 7 años

0% 100% 100%

Información adicional privada

No hay información privada compartida para este proyecto. Habla con el coordinador.

3 Participantes

SCM

413.19K€ | Lider

UGent

313.28K€ | Participante

RWTH AACHEN

308.96K€ | Participante

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Duración del proyecto: 49 meses Fecha Inicio: 2018-07-05
Fecha Fin: 2022-08-31

Líder del proyecto

SOFTWARE FOR CHEMISTRY MATERIALS BV No se ha especificado una descripción o un objeto social para esta compañía.

TRL 4-5

Presupuesto del proyecto 1M€

Fecha límite de participación Sin fecha límite de participación.

Descripción del proyecto 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.

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