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AutoCheMo SIGNED

Automatic generation of Chemical Models

Total Cost €

0

EC-Contrib. €

0

Partnership

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 AutoCheMo project word cloud

Explore the words cloud of the AutoCheMo project. It provides you a very rough idea of what is the project "AutoCheMo" about.

implementations    limitations    derivation    local    workshops    theoretical    labor    touches    plenty    simulation    perspective    amount    surmount    simulations    transition    leaders    reliability    networks    enormous    sometimes    international    scm    extended    platform    contains    software    reactors    chemtrayzer    scaling    commercial    skills    molecular    group    description    progress    anharmonic    corresponding    manual    ideal    exploration    collaborate    mechanical    students    decades    models    bottlenecks    training    respectively    actions    esrs    collaborations    chemical    quantum    industrial    tool    reaxff    tools    transferable    center    modes    oriented    scientific    network    share    company    phd    exchange    unfeasible    timeline    aachen    university    modeling    events    flourish    leonhard    automatic    dispersed    conjunction    extensive    reaction    theory    academic    specialist    ghent    rwth    beneficiaries    esr    expertise    packages    courses   

Project "AutoCheMo" data sheet

The following table provides information about the project.

Coordinator
SOFTWARE FOR CHEMISTRY & MATERIALS BV 

Organization address
address: DE BOELELAAN 1083
city: AMSTERDAM
postcode: 1081 HV
website: www.scm.com

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country Netherlands [NL]
 Total cost 1˙035˙430 €
 EC max contribution 1˙035˙430 € (100%)
 Programme 1. H2020-EU.1.3.1. (Fostering new skills by means of excellent initial training of researchers)
 Code Call H2020-MSCA-ITN-2018
 Funding Scheme MSCA-ITN-EID
 Starting year 2018
 Duration (year-month-day) from 2018-09-01   to  2022-08-31

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    SOFTWARE FOR CHEMISTRY & MATERIALS BV NL (AMSTERDAM) coordinator 413˙186.00
2    UNIVERSITEIT GENT BE (GENT) participant 313˙280.00
3    RHEINISCH-WESTFAELISCHE TECHNISCHE HOCHSCHULE AACHEN DE (AACHEN) participant 308˙963.00

Map

 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.

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The information about "AUTOCHEMO" are provided by the European Opendata Portal: CORDIS opendata.

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