Virtual Materials Market Place (VIMMP)

Deliverables

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

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

Online tutorials available on the Marketplace

First version of Data Management Plan

Publications

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

Author(s): Karel Šindelka; Martin Lísal
Published in: Molecular Physics, 2020, ISSN 0026-8976
Publisher: Taylor & Francis
DOI: 10.1080/00268976.2020.1857863

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

Author(s): Lindemann, Niclas; Finger, Sebastian; Karimi‐Varzaneh, Hossein A.; Lacayo‐Pineda, Jorge
Published in: Journal of Applied Polymer Science, 2022, ISSN 0021-8995
Publisher: John Wiley & Sons Inc.
DOI: 10.1002/app.52215

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

Author(s): Diaz, Javier; Pinna, Marco; Zvelindovsky, Andrei V.; Pagonabarraga, Ignacio
Published in: Soft Matter, 2022, ISSN 1744-683x
Publisher: Royal Society of Chemistry
DOI: 10.1039/D2SM00214K

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

Author(s): Shaharudin, Mohd Rafie Bin; Williams, Christopher D.; Carbone, Paola
Published in: Journal of Membrane Science, 2022, ISSN 0376-7388
Publisher: Elsevier BV
DOI: 10.1016/j.memsci.2022.120489

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

Author(s): Marco Ferrari; Jan-Willem Handgraaf; Gianluca Boccardo; Antonio Buffo; Marco Vanni; Daniele L. Marchisio
Published in: Physics of Fluids, 2022, ISSN 1070-6631
Publisher: American Institute of Physics
DOI: 10.1063/5.0079883

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

Author(s): Christopher Williams; Mohd Rafie bin Shaharudin; Zixuan Wei; Paola Carbone
Published in: Nanoscale, 2022, ISSN 2040-3364
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1nr08275b

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

Author(s): Lupieri, Guido; Bagkeris, Ioannis; Janssen, Jo J.M; Kowalski, Adam J.
Published in: Chemical and Process Engineering, 2022, ISSN 0208-6425
Publisher: Oficyna Wydawnicza Politechniki Warszawskiej
DOI: 10.24425/cpe.2021.138932

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

Author(s): Elliott, Joshua D; Troisi, Alessandro; Carbone, Paola
Published in: Journal of Chemical Theory and Computation, 2020, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.0c00239

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

Author(s): Diaz, Javier; Soltau, Marko; Lisal, Martin; Carbone, Paola; Pagonabarraga, Ignacio
Published in: Physical Chemistry Chemical Physics, 2022, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/D2CP00504B

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

Author(s): Niclas Lindemann; Jürgen E. K. Schawe; Jorge Lacayo‐Pineda
Published in: Journal of Applied Polymer Science, 2020, ISSN 0021-8995
Publisher: 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

Author(s): Lauriello, Nunzia; Kondracki, Juliusz; Buffo, Antonio; Boccardo, Gianluca; Bouafi, Mounir; Lisal, Martin; Marchisio, Daniele
Published in: Physics of Fluids, 2021, ISSN 1070-6631
Publisher: 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

Author(s): Agnese Marcato; Gianluca Boccardo; Daniele Marchisio
Published in: Chemical Engineering Journal, 2021, ISSN 1385-8947
Publisher: Elsevier BV
DOI: 10.1016/j.cej.2021.128936

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

Author(s): Diaz, Javier; Pinna, Marco; Zvelindovsky, Andrei V.; Pagonabarraga, Ignacio
Published in: Polymers, 2022, ISSN 2073-4360
Publisher: MDPI
DOI: 10.3390/polym14091910

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

Author(s): Martin Svoboda; M. Guadalupe Jiménez S.; Adam Kowalski; Michael Cooke; César Mendoza; Martin Lísal
Published in: Soft Matter, 2021, ISSN 1744-683x
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1sm00850a

Nematic Ordering of Anisotropic Nanoparticles in Block Copolymers

Author(s): Diaz, Javier; Pinna, Marco; Zvelindovsky, Andrei V.; Pagonabarraga, Ignacio
Published in: Advanced Theory and Simulations, 2022, ISSN 2513-0390
Publisher: Wiley Online Library
DOI: 10.1002/adts.202100433

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

Author(s): Nicodemo Di Pasquale; Joshua D. Elliott; Panagiotis E. Hadjidoukas; Paola Carbone
Published in: Journal of Chemical Theory and Computation, 2021, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.1c00360

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

Author(s): Graziano Frungieri, Gianluca Boccardo, Antonio Buffo, Daniele Marchisio, Hossein Ali Karimi‐Varzaneh, Marco Vanni
Published in: The Canadian Journal of Chemical Engineering, 2020, ISSN 0008-4034
Publisher: Canadian Society for Chemical Engineering
DOI: 10.1002/cjce.23773

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

Author(s): Simon Stephan, Martin T. Horsch, Jadran Vrabec, Hans Hasse
Published in: Molecular Simulation, Issue 45/10, 2019, Page(s) 806-814, ISSN 0892-7022
Publisher: Taylor & Francis
DOI: 10.1080/08927022.2019.1601191

Semantic Interoperability and Characterization of Data Provenance in Computational Molecular Engineering

Author(s): 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
Published in: Journal of Chemical & Engineering Data, Issue 65/3, 2020, Page(s) 1313-1329, ISSN 0021-9568
Publisher: American Chemical Society
DOI: 10.1021/acs.jced.9b00739

Ontologies for the Virtual Materials Marketplace

Author(s): 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
Published in: KI - Künstliche Intelligenz, 2020, ISSN 0933-1875
Publisher: Springer
DOI: 10.1007/s13218-020-00648-9

Sedimentation of Fractal Aggregates in Shear-Thinning Fluids

Author(s): Marco Trofa, Gaetano D’Avino
Published in: Applied Sciences, Issue 10/9, 2020, Page(s) 3267, ISSN 2076-3417
Publisher: MDPI
DOI: 10.3390/app10093267

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

Author(s): Marco Trofa, Gaetano D’Avino
Published in: Micromachines, Issue 11/4, 2020, Page(s) 443, ISSN 2072-666X
Publisher: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/mi11040443

torcpy: Supporting task parallelism in Python

Author(s): P.E. Hadjidoukas, A. Bartezzaghi, F. Scheidegger, R. Istrate, C. Bekas, A.C.I. Malossi
Published in: SoftwareX, Issue 12, 2020, Page(s) 100517, ISSN 2352-7110
Publisher: Elsevier
DOI: 10.1016/j.softx.2020.100517

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

Author(s): M. Chiricotto, G. Giunta, H. A. Karimi-Varzaneh, P. Carbone
Published in: Soft Materials, 2019, Page(s) 1-10, ISSN 1539-445X
Publisher: 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

Author(s): Jan Dočkal, Martin Lísal, Filip Moučka
Published in: Journal of Chemical Theory and Computation, Issue 16/6, 2020, Page(s) 3677-3688, ISSN 1549-9618
Publisher: American Chemical Society
DOI: 10.1021/acs.jctc.0c00161

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

Author(s): Kumar Raya, Rahul; Štěpánek, Miroslav; Limpouchová, Zuzana; Procházka, Karel; Svoboda, Martin; Lísal, Martin; Pavlova, Ewa; Skandalis, Athanasios; Pispas, Stergios
Published in: Macromolecules, 2020, ISSN 0024-9297
Publisher: American Chemical Society

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

Author(s): Lindemann, Niclas; Schawe, Jürgen. E. K.; Lacayo‐Pineda, Jorge
Published in: Polymers, 2022, ISSN 2073-4360
Publisher: 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

Author(s): Chiricotto, Mara; Martelli, Fausto; Giunta, Giuliana; Carbone, Paola
Published in: The Journal of Physical Chemistry C, 2021, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.0c11455

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

Author(s): Alexandr Malijevský
Published in: Physical review. E, 2020, ISSN 2470-0053
Publisher: American Physical Society
DOI: 10.1103/physreve.102.012804

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

Author(s): Frungieri, Graziano; Boccardo, Gianluca; Buffo, Antonio; Karimi–Varzaneh, Hossein Ali; Vanni, Marco
Published in: Chemical Engineering Science, 2022, ISSN 0009-2509
Publisher: 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.

Author(s): Giunta, Giuliana; Chiricotto, Mara; Jackson, Ian; Karimi-Varzaneh, Hossein Ali; Carbone, Paola
Published in: Journal of Physics: Condensed Matter, 2021, ISSN 0953-8984
Publisher: Institute of Physics Publishing
DOI: 10.1088/1361-648X/abe44e

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

Author(s): Martin Láska; Andrew O. Parry; Alexandr Malijevský
Published in: Physical Review Letters, 2021, ISSN 0031-9007
Publisher: 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

Author(s): Petris, Panagiotis C.; Becherer, Paul; Fraaije, Johannes G. E. M.
Published in: Journal of Chemical Information and Modeling, 2021, ISSN 1549-9596
Publisher: American Chemical Society
DOI: 10.1021/acs.jcim.0c01478

Data Technology in Materials Modelling

Author(s): Horsch, Martin Thomas; Chiacchiera, Silvia; Cavalcanti, Welchy Leite; Schembera, Björn
Published in: SpringerBriefs in Applied Sciences and Technology, 2021, ISBN 9783030685966
Publisher: Springer
DOI: 10.1007/978-3-030-68597-3

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

Author(s): Ilian Todorov
Published in: 2022
Publisher: Open Research Europe
DOI: 10.12688/openreseurope.14843.1

OSMO: Ontology for simulation, modelling, and optimization

Author(s): Horsch, Martin Thomas; Toti, Daniele; Chiacchiera, Silvia; Seaton, Michael A.; Goldbeck, Gerhard; Todorov, Ilian T.
Published in: 2021
Publisher: FOIS 2021 Ontology Showcase
DOI: 10.5281/zenodo.5237774

Topology-based construction of business-integrated material modelling workflows

Author(s): Preisig, Heinz A.; Klein, Peter; Konchakova, Natalia; Hagelien, Thomas F.; Friis, Jesper; Horsch, Martin Thomas
Published in: 2022, ISBN 9780323958790
Publisher: 32nd European Symposium on Computer Aided Process Engineering, Elsevier
DOI: 10.5281/zenodo.6861462

Ontology-based semantic interoperability on the Virtual Materials Marketplace

Author(s): 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;
Published in: Issue Proceedings of the ISWC 2020 Demos and Industry Tracks, CEUR-WS, 2020
Publisher: 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

Author(s): Horsch, Martin Thomas; Chiacchiera, Silvia; Seaton, Michael A.; Todorov, Ilian T.; Schembera, Björn; Klein, Peter; Konchakova, Natalia A.
Published in: Issue 3, 2020
Publisher: DAMDID2020
DOI: 10.5281/zenodo.3949803

Digital Marketplaces and their value for the Materials Modelling Ecosystem

Author(s): Goldbeck, Gerhard; Simperler, Alexandra; Mogni, Gabriele
Published in: 2022
Publisher: Zenodo
DOI: 10.5281/zenodo.6329759

Workshop on Business Models of R&D Digital Marketplaces

Author(s): Goldbeck, Gerhard; Mogni, Gabriele; Simperler, Alexandra
Published in: 2021
Publisher: Zenodo
DOI: 10.5281/zenodo.4926400

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

Author(s): Heinen, Matthias; Chatwell, René Spencer; Homes, Simon; Guevara Carrión, Gabriela; Fingerhut, Robin; Kohns, Maximilian; Stephan, Simon; Horsch, Martin Thomas; Vrabec, Jadran
Published in: High Performance Computing in Science and Engineering '20, Issue 22, 2022, ISBN 9783030806019
Publisher: 19444036
DOI: 10.5281/zenodo.3932942

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