Virtual Materials Market Place (VIMMP)

Informations projet

VIMMP

N° de convention de subvention: 760907

DOI 10.3030/760907

Projet clôturé

Date de signature de la CE 23 Octobre 2017

Date de début 1 Janvier 2018

Date de fin 30 Juin 2022

Financé au titre de

• INDUSTRIAL LEADERSHIP - Leadership in enabling and industrial technologies - Advanced materials

Coût total € 9 412 564,96

Contribution de l’UE € 7 992 278,26

Coordonné par

FRAUNHOFER GESELLSCHAFT ZUR FORDERUNG DER ANGEWANDTEN FORSCHUNG EV
Germany

Livrables

Documents, reports (14)

Identification of the simulation tools operating at the different scales
(Meta-)data requirements

Metadata requirements

Report on the incorporation into final metadata-enriched platform

Report on the incorporation into final metadataenriched platform

Report on the finalised metadata scheme and MMO
Report on prototypes for metadata scheme, data standards and MMO
Training and translation
Report on the translation of a scientific problem into a specific simulation
Final report on advanced analytics and simulation in the loop

Final report on advanced analytics and simulation in the loop

Report on the finalised data standards
Initial report advanced analytics and simulation in the loop
Definition of use-cases
First Dissemination Report and Exploitation Strategy
Database curation report
Final Dissemination Report and Exploitation Plan for Project Key Exploitable Results

Other (10)

Business Plan for Marketplace, including Partner Eco-system and 12 month action plan

Business Plan for Marketplace including Partner Ecosystem and 12 month action plan

Deployment of collaborative space in marketplace
Open Simulation Platform implemented and available on Technical/Cognitive Cloud infrastructure

Open Simulation Platform implemented and available on TechnicalCognitive Cloud infrastructure

Demonstration of industrial use-cases

Demonstration of industrial usecases

Launch of database of relevant contacts
Taxonomy editor
Marketplace portal delivery
State of the art workshop
Project Dissemination Plan
Search and retrieval functionality

Websites, patent fillings, videos etc. (1)

Online tutorials available on the Marketplace

Open Research Data Pilot (1)

First version of Data Management Plan

Publications

Peer reviewed articles (33)

Interplay between surfactant self-assembly and adsorption at hydrophobic surfaces: insights from dissipative particle dynamics

Auteurs: Karel Šindelka; Martin Lísal
Publié dans: Molecular Physics, 2020, ISSN 0026-8976
Éditeur: Taylor & Francis
DOI: 10.1080/00268976.2020.1857863

Rigidity of plasticizers and their miscibility in silica-filled polybutadiene rubber by broadband dielectric spectroscopy

Auteurs: Lindemann, Niclas; Finger, Sebastian; Karimi‐Varzaneh, Hossein A.; Lacayo‐Pineda, Jorge
Publié dans: Journal of Applied Polymer Science, 2022, ISSN 0021-8995
Éditeur: John Wiley & Sons Inc.
DOI: 10.1002/app.52215

Nanoparticle anisotropy induces sphere-to-cylinder phase transition in block copolymer melts

Auteurs: Diaz, Javier; Pinna, Marco; Zvelindovsky, Andrei V.; Pagonabarraga, Ignacio
Publié dans: Soft Matter, 2022, ISSN 1744-683x
Éditeur: Royal Society of Chemistry
DOI: 10.1039/D2SM00214K

The role of surface ionisation in the hydration-induced swelling of graphene oxide membranes

Auteurs: Shaharudin, Mohd Rafie Bin; Williams, Christopher D.; Carbone, Paola
Publié dans: Journal of Membrane Science, 2022, ISSN 0376-7388
Éditeur: Elsevier BV
DOI: 10.1016/j.memsci.2022.120489

Molecular modeling of the interface of an egg yolk protein-based emulsion

Auteurs: Marco Ferrari; Jan-Willem Handgraaf; Gianluca Boccardo; Antonio Buffo; Marco Vanni; Daniele L. Marchisio
Publié dans: Physics of Fluids, 2022, ISSN 1070-6631
Éditeur: American Institute of Physics
DOI: 10.1063/5.0079883

A molecular simulation study into the stability of hydrated graphene nanochannels used in nanofluidics devices

Auteurs: Christopher Williams; Mohd Rafie bin Shaharudin; Zixuan Wei; Paola Carbone
Publié dans: Nanoscale, 2022, ISSN 2040-3364
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d1nr08275b

Numerical study of a cone mill for emulsion preparation: Hydrodynamics and population balance modelling

Auteurs: Lupieri, Guido; Bagkeris, Ioannis; Janssen, Jo J.M; Kowalski, Adam J.
Publié dans: Chemical and Process Engineering, 2022, ISSN 0208-6425
Éditeur: Oficyna Wydawnicza Politechniki Warszawskiej
DOI: 10.24425/cpe.2021.138932

A QM/MD coupling method to model the ion-induced polarization of graphene

Auteurs: Elliott, Joshua D; Troisi, Alessandro; Carbone, Paola
Publié dans: Journal of Chemical Theory and Computation, 2020, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.0c00239

Adsorption of amphiphilic grafted polymers as polymer corrosion inhibitors: insights from mesoscopic simulations

Auteurs: Diaz, Javier; Soltau, Marko; Lisal, Martin; Carbone, Paola; Pagonabarraga, Ignacio
Publié dans: Physical Chemistry Chemical Physics, 2022, ISSN 1463-9076
Éditeur: Royal Society of Chemistry
DOI: 10.1039/D2CP00504B

Kinetics of the glass transition of styrene-butadiene-rubber: Dielectric spectroscopy and fast differential scanning calorimetry

Auteurs: Niclas Lindemann; Jürgen E. K. Schawe; Jorge Lacayo‐Pineda
Publié dans: Journal of Applied Polymer Science, 2020, ISSN 0021-8995
Éditeur: John Wiley & Sons Inc.
DOI: 10.1002/app.49769

Simulation of high Schmidt number fluids with dissipative particle dynamics: Parameter identification and robust viscosity evaluation

Auteurs: Lauriello, Nunzia; Kondracki, Juliusz; Buffo, Antonio; Boccardo, Gianluca; Bouafi, Mounir; Lisal, Martin; Marchisio, Daniele
Publié dans: Physics of Fluids, 2021, ISSN 1070-6631
Éditeur: American Institute of Physics
DOI: 10.1063/5.0055344

A computational workflow to study particle transport and filtration in porous media: Coupling CFD and deep learning

Auteurs: Agnese Marcato; Gianluca Boccardo; Daniele Marchisio
Publié dans: Chemical Engineering Journal, 2021, ISSN 1385-8947
Éditeur: Elsevier BV
DOI: 10.1016/j.cej.2021.128936

Hybrid Time-Dependent Ginzburg–Landau Simulations of Block Copolymer Nanocomposites: Nanoparticle Anisotropy

Auteurs: Diaz, Javier; Pinna, Marco; Zvelindovsky, Andrei V.; Pagonabarraga, Ignacio
Publié dans: Polymers, 2022, ISSN 2073-4360
Éditeur: MDPI
DOI: 10.3390/polym14091910

Structural properties of cationic surfactant-fatty alcohol bilayers: insights from dissipative particle dynamics.

Auteurs: Martin Svoboda; M. Guadalupe Jiménez S.; Adam Kowalski; Michael Cooke; César Mendoza; Martin Lísal
Publié dans: Soft Matter, 2021, ISSN 1744-683x
Éditeur: Royal Society of Chemistry
DOI: 10.1039/d1sm00850a

Nematic Ordering of Anisotropic Nanoparticles in Block Copolymers

Auteurs: Diaz, Javier; Pinna, Marco; Zvelindovsky, Andrei V.; Pagonabarraga, Ignacio
Publié dans: Advanced Theory and Simulations, 2022, ISSN 2513-0390
Éditeur: Wiley Online Library
DOI: 10.1002/adts.202100433

Dynamically Polarizable Force Fields for Surface Simulations via Multi-output Classification Neural Networks.

Auteurs: Nicodemo Di Pasquale; Joshua D. Elliott; Panagiotis E. Hadjidoukas; Paola Carbone
Publié dans: Journal of Chemical Theory and Computation, 2021, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.1c00360

A CFD‐DEM approach to study the breakup of fractal agglomerates in an internal mixer

Auteurs: Graziano Frungieri, Gianluca Boccardo, Antonio Buffo, Daniele Marchisio, Hossein Ali Karimi‐Varzaneh, Marco Vanni
Publié dans: The Canadian Journal of Chemical Engineering, 2020, ISSN 0008-4034
Éditeur: Canadian Society for Chemical Engineering
DOI: 10.1002/cjce.23773

MolMod – an open access database of force fields for molecular simulations of fluids

Auteurs: Simon Stephan, Martin T. Horsch, Jadran Vrabec, Hans Hasse
Publié dans: Molecular Simulation, Numéro 45/10, 2019, Page(s) 806-814, ISSN 0892-7022
Éditeur: Taylor & Francis
DOI: 10.1080/08927022.2019.1601191

Semantic Interoperability and Characterization of Data Provenance in Computational Molecular Engineering

Auteurs: Martin Thomas Horsch, Christoph Niethammer, Gianluca Boccardo, Paola Carbone, Silvia Chiacchiera, Mara Chiricotto, Joshua D. Elliott, Vladimir Lobaskin, Philipp Neumann, Peter Schiffels, Michael A. Seaton, Ilian T. Todorov, Jadran Vrabec, Welchy Leite Cavalcanti
Publié dans: Journal of Chemical & Engineering Data, Numéro 65/3, 2020, Page(s) 1313-1329, ISSN 0021-9568
Éditeur: American Chemical Society
DOI: 10.1021/acs.jced.9b00739

Ontologies for the Virtual Materials Marketplace

Auteurs: Martin Thomas Horsch, Silvia Chiacchiera, Michael A. Seaton, Ilian T. Todorov, Karel Šindelka, Martin Lísal, Barbara Andreon, Esteban Bayro Kaiser, Gabriele Mogni, Gerhard Goldbeck, Ralf Kunze, Georg Summer, Andreas Fiseni, Hauke Brüning, Peter Schiffels, Welchy Leite Cavalcanti
Publié dans: KI - Künstliche Intelligenz, 2020, ISSN 0933-1875
Éditeur: Springer
DOI: 10.1007/s13218-020-00648-9

Sedimentation of Fractal Aggregates in Shear-Thinning Fluids

Auteurs: Marco Trofa, Gaetano D’Avino
Publié dans: Applied Sciences, Numéro 10/9, 2020, Page(s) 3267, ISSN 2076-3417
Éditeur: MDPI
DOI: 10.3390/app10093267

Rheology of a Dilute Suspension of Aggregates in Shear-Thinning Fluids

Auteurs: Marco Trofa, Gaetano D’Avino
Publié dans: Micromachines, Numéro 11/4, 2020, Page(s) 443, ISSN 2072-666X
Éditeur: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/mi11040443

torcpy: Supporting task parallelism in Python

Auteurs: P.E. Hadjidoukas, A. Bartezzaghi, F. Scheidegger, R. Istrate, C. Bekas, A.C.I. Malossi
Publié dans: SoftwareX, Numéro 12, 2020, Page(s) 100517, ISSN 2352-7110
Éditeur: Elsevier
DOI: 10.1016/j.softx.2020.100517

Calculation of the work of adhesion of polyisoprene on graphite by molecular dynamics simulations

Auteurs: M. Chiricotto, G. Giunta, H. A. Karimi-Varzaneh, P. Carbone
Publié dans: Soft Materials, 2019, Page(s) 1-10, ISSN 1539-445X
Éditeur: Marcel Dekker Inc.
DOI: 10.1080/1539445X.2019.1701497

Molecular Force Field Development for Aqueous Electrolytes: 2. Polarizable Models Incorporating Crystalline Chemical Potential and Their Accurate Simulations of Halite, Hydrohalite, Aqueous Solutions of NaCl, and Solubility

Auteurs: Jan Dočkal, Martin Lísal, Filip Moučka
Publié dans: Journal of Chemical Theory and Computation, Numéro 16/6, 2020, Page(s) 3677-3688, ISSN 1549-9618
Éditeur: American Chemical Society
DOI: 10.1021/acs.jctc.0c00161

Onion micelles with interpolyelectrolyte complex middle layer. Experimental motivation and computer study

Auteurs: Kumar Raya, Rahul; Štěpánek, Miroslav; Limpouchová, Zuzana; Procházka, Karel; Svoboda, Martin; Lísal, Martin; Pavlova, Ewa; Skandalis, Athanasios; Pispas, Stergios
Publié dans: Macromolecules, 2020, ISSN 0024-9297
Éditeur: American Chemical Society

Kinetics of the Glass Transition of Silica-Filled Styrene–Butadiene Rubber: The Effect of Resins

Auteurs: Lindemann, Niclas; Schawe, Jürgen. E. K.; Lacayo‐Pineda, Jorge
Publié dans: Polymers, 2022, ISSN 2073-4360
Éditeur: MDPI
DOI: 10.3390/polym14132626

Role of Long-Range Electrostatic Interactions and Local Topology of the Hydrogen Bond Network in the Wettability of Fully and Partially Wetted Single and Multilayer Graphene

Auteurs: Chiricotto, Mara; Martelli, Fausto; Giunta, Giuliana; Carbone, Paola
Publié dans: The Journal of Physical Chemistry C, 2021, ISSN 1932-7447
Éditeur: American Chemical Society
DOI: 10.1021/acs.jpcc.0c11455

Filling, depinning, unbinding: Three adsorption regimes for nanocorrugated substrates.

Auteurs: Alexandr Malijevský
Publié dans: Physical review. E, 2020, ISSN 2470-0053
Éditeur: American Physical Society
DOI: 10.1103/physreve.102.012804

CFD-DEM characterization and population balance modelling of a dispersive mixing process

Auteurs: Frungieri, Graziano; Boccardo, Gianluca; Buffo, Antonio; Karimi–Varzaneh, Hossein Ali; Vanni, Marco
Publié dans: Chemical Engineering Science, 2022, ISSN 0009-2509
Éditeur: Pergamon Press Ltd.
DOI: 10.1016/j.ces.2022.117859

Multiscale Modelling of Heterogeneous Fillers in Polymer Composites: the Case of Polyisoprene and Carbon-Black.

Auteurs: Giunta, Giuliana; Chiricotto, Mara; Jackson, Ian; Karimi-Varzaneh, Hossein Ali; Carbone, Paola
Publié dans: Journal of Physics: Condensed Matter, 2021, ISSN 0953-8984
Éditeur: Institute of Physics Publishing
DOI: 10.1088/1361-648X/abe44e

Breaking Cassie's Law for Condensation in a Nanopatterned Slit.

Auteurs: Martin Láska; Andrew O. Parry; Alexandr Malijevský
Publié dans: Physical Review Letters, 2021, ISSN 0031-9007
Éditeur: American Physical Society
DOI: 10.1103/physrevlett.126.125701

Alkane/Water Partition Coefficient Calculation Based on the Modified AM1 Method and Internal Hydrogen Bonding Sampling Using COSMO-RS

Auteurs: Petris, Panagiotis C.; Becherer, Paul; Fraaije, Johannes G. E. M.
Publié dans: Journal of Chemical Information and Modeling, 2021, ISSN 1549-9596
Éditeur: American Chemical Society
DOI: 10.1021/acs.jcim.0c01478

Monographic books (1)

Data Technology in Materials Modelling

Auteurs: Horsch, Martin Thomas; Chiacchiera, Silvia; Cavalcanti, Welchy Leite; Schembera, Björn
Publié dans: SpringerBriefs in Applied Sciences and Technology, 2021, ISBN 9783030685966
Éditeur: Springer
DOI: 10.1007/978-3-030-68597-3

Other (1)

Evolving requirements for materials modelling software and underlying method developments: an inventory and future outlook

Auteurs: Ilian Todorov
Publié dans: 2022
Éditeur: Open Research Europe
DOI: 10.12688/openreseurope.14843.1

Conference proceedings (6)

OSMO: Ontology for simulation, modelling, and optimization

Auteurs: Horsch, Martin Thomas; Toti, Daniele; Chiacchiera, Silvia; Seaton, Michael A.; Goldbeck, Gerhard; Todorov, Ilian T.
Publié dans: 2021
Éditeur: FOIS 2021 Ontology Showcase
DOI: 10.5281/zenodo.5237774

Topology-based construction of business-integrated material modelling workflows

Auteurs: Preisig, Heinz A.; Klein, Peter; Konchakova, Natalia; Hagelien, Thomas F.; Friis, Jesper; Horsch, Martin Thomas
Publié dans: 2022, ISBN 9780323958790
Éditeur: 32nd European Symposium on Computer Aided Process Engineering, Elsevier
DOI: 10.5281/zenodo.6861462

Ontology-based semantic interoperability on the Virtual Materials Marketplace

Auteurs: Horsch, Martin Thomas; Chiacchiera, Silvia; Seaton, Michael A.; Todorov, Ilian T.; Kunze, Ralf; Summer, Georg; Fiseni, Andreas; Andreon, Barbara; Scotto Di Minico, Andrea; Bayro Kaiser, Esteban; Kanagalingam, Gajanan; Stephan, Simon; Šindelka, Karel; Lísal, Martin; Díaz Brañas, Javier; Pagonabarraga, Ignacio; Chiricotto, Mara; Elliott, Joshua D.; Carbone, Paola; Toti, Daniele; Mogni, Gabriele;
Publié dans: Numéro Proceedings of the ISWC 2020 Demos and Industry Tracks, CEUR-WS, 2020
Éditeur: Proceedings of the ISWC 2020 Demos and Industry Tracks, CEUR-WS
DOI: 10.5281/zenodo.3986825

Pragmatic interoperability and translation of industrial engineering problems into modelling and simulation solutions

Auteurs: Horsch, Martin Thomas; Chiacchiera, Silvia; Seaton, Michael A.; Todorov, Ilian T.; Schembera, Björn; Klein, Peter; Konchakova, Natalia A.
Publié dans: Numéro 3, 2020
Éditeur: DAMDID2020
DOI: 10.5281/zenodo.3949803

Digital Marketplaces and their value for the Materials Modelling Ecosystem

Auteurs: Goldbeck, Gerhard; Simperler, Alexandra; Mogni, Gabriele
Publié dans: 2022
Éditeur: Zenodo
DOI: 10.5281/zenodo.6329759

Workshop on Business Models of R&D Digital Marketplaces

Auteurs: Goldbeck, Gerhard; Mogni, Gabriele; Simperler, Alexandra
Publié dans: 2021
Éditeur: Zenodo
DOI: 10.5281/zenodo.4926400

Book chapters (1)

Molecular modeling and simulation: Model development, thermodynamic properties, scaling behavior and data management

Auteurs: Heinen, Matthias; Chatwell, René Spencer; Homes, Simon; Guevara Carrión, Gabriela; Fingerhut, Robin; Kohns, Maximilian; Stephan, Simon; Horsch, Martin Thomas; Vrabec, Jadran
Publié dans: High Performance Computing in Science and Engineering '20, Numéro 22, 2022, ISBN 9783030806019
Éditeur: 19444036
DOI: 10.5281/zenodo.3932942