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NET

Nanoreactivity at drastically Extended Timescales

Total Cost €

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EC-Contrib. €

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Partnership

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Project "NET" 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]
 Project website https://www.scm.com/collaborations/eu-projects/net/
 Total cost 105˙000 €
 EC max contribution 105˙000 € (100%)
 Programme 1. H2020-EU.2.3.2.2. (Enhancing the innovation capacity of SMEs)
 Code Call H2020-INNOSUP-02-2016
 Funding Scheme CSA
 Starting year 2017
 Duration (year-month-day) from 2017-09-01   to  2018-08-31

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    SOFTWARE FOR CHEMISTRY & MATERIALS BV NL (AMSTERDAM) coordinator 105˙000.00

Map

 Project objective

SCM is a scientific software company with a track record of over two decades of translating scientific advances into commercial success. The company’s strength has traditionally lied in electronic structure methods, its flagship product being the well-known ADF package. In recent years SCM has been broadening its scope to add approximate, faster methods. One of such methods is ReaxFF, arguably the most transferable reactive empirical force field method and the computational method of choice for atomistic-scale dynamical simulations of chemical reactions. The addition of ReaxFF to our portfolio is a response to market demand, as materials modellers increasingly require accurate simulations of systems involving up to millions of atoms. ReaxFF is a key component of SCM’s medium and long-term strategy, being its module with the fastest-growing demand (and providing over 160% growth in revenues in the last two years.). However, meeting that demand will require important developments, extending ReaxFF to drastically longer time scales in order to achieve large time and length scales with high-accuracy atomistic resolution, currently a major bottleneck for industrial modellers. Such an extension will reduce the need for supercomputing resources and will require the implementation of acceleration techniques, coupling molecular dynamics and statistical mechanics models. This is highly specialized work that falls outside SCM’s strengths in electronic structure methods, and the company needs to recruit skills combining expertise in a range of molecular modelling schemes as well as modern software development techniques. Such an extended ReaxFF would lower the barrier for manufacturing companies to use modelling as a means to becoming more competitive, extending the market for SCM’s ReaxFF implementation and further driving growth. In particular, manufacturing SMEs without the resources for traditional supercomputing resources represent an untapped market.

 Deliverables

List of deliverables.
Software release, incorporating test users’ feedback Other 2019-07-19 12:15:41

Take a look to the deliverables list in detail:  detailed list of NET deliverables.

 Publications

year authors and title journal last update
List of publications.
2018 Ganna Shchygol, Alexei Yakovlev, Tomas Trnka, Adri C.T. van Duin, Toon Verstraelen
Systematic comparison of Monte Carlo Annealing and Covariance Matrix Adaptation for the optimization of ReaxFF parameters
published pages: , ISSN: , DOI: 10.26434/chemrxiv.6606668.v1
ChemRxiv (Chemistry Preprint Server) 2019-07-19

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

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