Virtual Materials Market Place (VIMMP)

Autori: Karel Šindelka; Martin Lísal
Pubblicato in: Molecular Physics, 2020, ISSN 0026-8976
Editore: Taylor & Francis
DOI: 10.1080/00268976.2020.1857863

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

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

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

Autori: Diaz, Javier; Pinna, Marco; Zvelindovsky, Andrei V.; Pagonabarraga, Ignacio
Pubblicato in: Soft Matter, 2022, ISSN 1744-683x
Editore: Royal Society of Chemistry
DOI: 10.1039/D2SM00214K

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

Autori: Shaharudin, Mohd Rafie Bin; Williams, Christopher D.; Carbone, Paola
Pubblicato in: Journal of Membrane Science, 2022, ISSN 0376-7388
Editore: Elsevier BV
DOI: 10.1016/j.memsci.2022.120489

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

Autori: Marco Ferrari; Jan-Willem Handgraaf; Gianluca Boccardo; Antonio Buffo; Marco Vanni; Daniele L. Marchisio
Pubblicato in: Physics of Fluids, 2022, ISSN 1070-6631
Editore: American Institute of Physics
DOI: 10.1063/5.0079883

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

Autori: Christopher Williams; Mohd Rafie bin Shaharudin; Zixuan Wei; Paola Carbone
Pubblicato in: Nanoscale, 2022, ISSN 2040-3364
Editore: Royal Society of Chemistry
DOI: 10.1039/d1nr08275b

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

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

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

Autori: Elliott, Joshua D; Troisi, Alessandro; Carbone, Paola
Pubblicato in: Journal of Chemical Theory and Computation, 2020, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.0c00239

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

Autori: Diaz, Javier; Soltau, Marko; Lisal, Martin; Carbone, Paola; Pagonabarraga, Ignacio
Pubblicato in: Physical Chemistry Chemical Physics, 2022, ISSN 1463-9076
Editore: Royal Society of Chemistry
DOI: 10.1039/D2CP00504B

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

Autori: Niclas Lindemann; Jürgen E. K. Schawe; Jorge Lacayo‐Pineda
Pubblicato in: Journal of Applied Polymer Science, 2020, ISSN 0021-8995
Editore: 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

Autori: Lauriello, Nunzia; Kondracki, Juliusz; Buffo, Antonio; Boccardo, Gianluca; Bouafi, Mounir; Lisal, Martin; Marchisio, Daniele
Pubblicato in: Physics of Fluids, 2021, ISSN 1070-6631
Editore: 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

Autori: Agnese Marcato; Gianluca Boccardo; Daniele Marchisio
Pubblicato in: Chemical Engineering Journal, 2021, ISSN 1385-8947
Editore: Elsevier BV
DOI: 10.1016/j.cej.2021.128936

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

Autori: Diaz, Javier; Pinna, Marco; Zvelindovsky, Andrei V.; Pagonabarraga, Ignacio
Pubblicato in: Polymers, 2022, ISSN 2073-4360
Editore: MDPI
DOI: 10.3390/polym14091910

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

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

Nematic Ordering of Anisotropic Nanoparticles in Block Copolymers

Autori: Diaz, Javier; Pinna, Marco; Zvelindovsky, Andrei V.; Pagonabarraga, Ignacio
Pubblicato in: Advanced Theory and Simulations, 2022, ISSN 2513-0390
Editore: Wiley Online Library
DOI: 10.1002/adts.202100433

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

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

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

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

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

Autori: Simon Stephan, Martin T. Horsch, Jadran Vrabec, Hans Hasse
Pubblicato in: Molecular Simulation, Numero 45/10, 2019, Pagina/e 806-814, ISSN 0892-7022
Editore: Taylor & Francis
DOI: 10.1080/08927022.2019.1601191

Semantic Interoperability and Characterization of Data Provenance in Computational Molecular Engineering

Autori: 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
Pubblicato in: Journal of Chemical & Engineering Data, Numero 65/3, 2020, Pagina/e 1313-1329, ISSN 0021-9568
Editore: American Chemical Society
DOI: 10.1021/acs.jced.9b00739

Ontologies for the Virtual Materials Marketplace

Autori: 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
Pubblicato in: KI - Künstliche Intelligenz, 2020, ISSN 0933-1875
Editore: Springer
DOI: 10.1007/s13218-020-00648-9

Sedimentation of Fractal Aggregates in Shear-Thinning Fluids

Autori: Marco Trofa, Gaetano D’Avino
Pubblicato in: Applied Sciences, Numero 10/9, 2020, Pagina/e 3267, ISSN 2076-3417
Editore: MDPI
DOI: 10.3390/app10093267

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

Autori: Marco Trofa, Gaetano D’Avino
Pubblicato in: Micromachines, Numero 11/4, 2020, Pagina/e 443, ISSN 2072-666X
Editore: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/mi11040443

torcpy: Supporting task parallelism in Python

Autori: P.E. Hadjidoukas, A. Bartezzaghi, F. Scheidegger, R. Istrate, C. Bekas, A.C.I. Malossi
Pubblicato in: SoftwareX, Numero 12, 2020, Pagina/e 100517, ISSN 2352-7110
Editore: Elsevier
DOI: 10.1016/j.softx.2020.100517

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

Autori: M. Chiricotto, G. Giunta, H. A. Karimi-Varzaneh, P. Carbone
Pubblicato in: Soft Materials, 2019, Pagina/e 1-10, ISSN 1539-445X
Editore: 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

Autori: Jan Dočkal, Martin Lísal, Filip Moučka
Pubblicato in: Journal of Chemical Theory and Computation, Numero 16/6, 2020, Pagina/e 3677-3688, ISSN 1549-9618
Editore: American Chemical Society
DOI: 10.1021/acs.jctc.0c00161

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

Autori: Kumar Raya, Rahul; Štěpánek, Miroslav; Limpouchová, Zuzana; Procházka, Karel; Svoboda, Martin; Lísal, Martin; Pavlova, Ewa; Skandalis, Athanasios; Pispas, Stergios
Pubblicato in: Macromolecules, 2020, ISSN 0024-9297
Editore: American Chemical Society

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

Autori: Lindemann, Niclas; Schawe, Jürgen. E. K.; Lacayo‐Pineda, Jorge
Pubblicato in: Polymers, 2022, ISSN 2073-4360
Editore: 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

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

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

Autori: Alexandr Malijevský
Pubblicato in: Physical review. E, 2020, ISSN 2470-0053
Editore: American Physical Society
DOI: 10.1103/physreve.102.012804

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

Autori: Frungieri, Graziano; Boccardo, Gianluca; Buffo, Antonio; Karimi–Varzaneh, Hossein Ali; Vanni, Marco
Pubblicato in: Chemical Engineering Science, 2022, ISSN 0009-2509
Editore: 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.

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

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

Autori: Martin Láska; Andrew O. Parry; Alexandr Malijevský
Pubblicato in: Physical Review Letters, 2021, ISSN 0031-9007
Editore: 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

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

Data Technology in Materials Modelling

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

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

Autori: Ilian Todorov
Pubblicato in: 2022
Editore: Open Research Europe
DOI: 10.12688/openreseurope.14843.1

OSMO: Ontology for simulation, modelling, and optimization

Autori: Horsch, Martin Thomas; Toti, Daniele; Chiacchiera, Silvia; Seaton, Michael A.; Goldbeck, Gerhard; Todorov, Ilian T.
Pubblicato in: 2021
Editore: FOIS 2021 Ontology Showcase
DOI: 10.5281/zenodo.5237774

Topology-based construction of business-integrated material modelling workflows

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

Ontology-based semantic interoperability on the Virtual Materials Marketplace

Autori: 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;
Pubblicato in: Numero Proceedings of the ISWC 2020 Demos and Industry Tracks, CEUR-WS, 2020
Editore: 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

Autori: Horsch, Martin Thomas; Chiacchiera, Silvia; Seaton, Michael A.; Todorov, Ilian T.; Schembera, Björn; Klein, Peter; Konchakova, Natalia A.
Pubblicato in: Numero 3, 2020
Editore: DAMDID2020
DOI: 10.5281/zenodo.3949803

Digital Marketplaces and their value for the Materials Modelling Ecosystem

Autori: Goldbeck, Gerhard; Simperler, Alexandra; Mogni, Gabriele
Pubblicato in: 2022
Editore: Zenodo
DOI: 10.5281/zenodo.6329759

Workshop on Business Models of R&D Digital Marketplaces

Autori: Goldbeck, Gerhard; Mogni, Gabriele; Simperler, Alexandra
Pubblicato in: 2021
Editore: Zenodo
DOI: 10.5281/zenodo.4926400

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

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

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