Virtual Materials Market Place (VIMMP)

Autorzy: Karel Šindelka; Martin Lísal
Opublikowane w: Molecular Physics, 2020, ISSN 0026-8976
Wydawca: Taylor & Francis
DOI: 10.1080/00268976.2020.1857863

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

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

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

Autorzy: Diaz, Javier; Pinna, Marco; Zvelindovsky, Andrei V.; Pagonabarraga, Ignacio
Opublikowane w: Soft Matter, 2022, ISSN 1744-683x
Wydawca: Royal Society of Chemistry
DOI: 10.1039/D2SM00214K

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

Autorzy: Shaharudin, Mohd Rafie Bin; Williams, Christopher D.; Carbone, Paola
Opublikowane w: Journal of Membrane Science, 2022, ISSN 0376-7388
Wydawca: Elsevier BV
DOI: 10.1016/j.memsci.2022.120489

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

Autorzy: Marco Ferrari; Jan-Willem Handgraaf; Gianluca Boccardo; Antonio Buffo; Marco Vanni; Daniele L. Marchisio
Opublikowane w: Physics of Fluids, 2022, ISSN 1070-6631
Wydawca: American Institute of Physics
DOI: 10.1063/5.0079883

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

Autorzy: Christopher Williams; Mohd Rafie bin Shaharudin; Zixuan Wei; Paola Carbone
Opublikowane w: Nanoscale, 2022, ISSN 2040-3364
Wydawca: Royal Society of Chemistry
DOI: 10.1039/d1nr08275b

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

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

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

Autorzy: Elliott, Joshua D; Troisi, Alessandro; Carbone, Paola
Opublikowane w: Journal of Chemical Theory and Computation, 2020, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.0c00239

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

Autorzy: Diaz, Javier; Soltau, Marko; Lisal, Martin; Carbone, Paola; Pagonabarraga, Ignacio
Opublikowane w: Physical Chemistry Chemical Physics, 2022, ISSN 1463-9076
Wydawca: Royal Society of Chemistry
DOI: 10.1039/D2CP00504B

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

Autorzy: Niclas Lindemann; Jürgen E. K. Schawe; Jorge Lacayo‐Pineda
Opublikowane w: Journal of Applied Polymer Science, 2020, ISSN 0021-8995
Wydawca: 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

Autorzy: Lauriello, Nunzia; Kondracki, Juliusz; Buffo, Antonio; Boccardo, Gianluca; Bouafi, Mounir; Lisal, Martin; Marchisio, Daniele
Opublikowane w: Physics of Fluids, 2021, ISSN 1070-6631
Wydawca: 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

Autorzy: Agnese Marcato; Gianluca Boccardo; Daniele Marchisio
Opublikowane w: Chemical Engineering Journal, 2021, ISSN 1385-8947
Wydawca: Elsevier BV
DOI: 10.1016/j.cej.2021.128936

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

Autorzy: Diaz, Javier; Pinna, Marco; Zvelindovsky, Andrei V.; Pagonabarraga, Ignacio
Opublikowane w: Polymers, 2022, ISSN 2073-4360
Wydawca: MDPI
DOI: 10.3390/polym14091910

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

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

Nematic Ordering of Anisotropic Nanoparticles in Block Copolymers

Autorzy: Diaz, Javier; Pinna, Marco; Zvelindovsky, Andrei V.; Pagonabarraga, Ignacio
Opublikowane w: Advanced Theory and Simulations, 2022, ISSN 2513-0390
Wydawca: Wiley Online Library
DOI: 10.1002/adts.202100433

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

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

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

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

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

Autorzy: Simon Stephan, Martin T. Horsch, Jadran Vrabec, Hans Hasse
Opublikowane w: Molecular Simulation, Numer 45/10, 2019, Strona(/y) 806-814, ISSN 0892-7022
Wydawca: Taylor & Francis
DOI: 10.1080/08927022.2019.1601191

Semantic Interoperability and Characterization of Data Provenance in Computational Molecular Engineering

Autorzy: 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
Opublikowane w: Journal of Chemical & Engineering Data, Numer 65/3, 2020, Strona(/y) 1313-1329, ISSN 0021-9568
Wydawca: American Chemical Society
DOI: 10.1021/acs.jced.9b00739

Ontologies for the Virtual Materials Marketplace

Autorzy: 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
Opublikowane w: KI - Künstliche Intelligenz, 2020, ISSN 0933-1875
Wydawca: Springer
DOI: 10.1007/s13218-020-00648-9

Sedimentation of Fractal Aggregates in Shear-Thinning Fluids

Autorzy: Marco Trofa, Gaetano D’Avino
Opublikowane w: Applied Sciences, Numer 10/9, 2020, Strona(/y) 3267, ISSN 2076-3417
Wydawca: MDPI
DOI: 10.3390/app10093267

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

Autorzy: Marco Trofa, Gaetano D’Avino
Opublikowane w: Micromachines, Numer 11/4, 2020, Strona(/y) 443, ISSN 2072-666X
Wydawca: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/mi11040443

torcpy: Supporting task parallelism in Python

Autorzy: P.E. Hadjidoukas, A. Bartezzaghi, F. Scheidegger, R. Istrate, C. Bekas, A.C.I. Malossi
Opublikowane w: SoftwareX, Numer 12, 2020, Strona(/y) 100517, ISSN 2352-7110
Wydawca: Elsevier
DOI: 10.1016/j.softx.2020.100517

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

Autorzy: M. Chiricotto, G. Giunta, H. A. Karimi-Varzaneh, P. Carbone
Opublikowane w: Soft Materials, 2019, Strona(/y) 1-10, ISSN 1539-445X
Wydawca: 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

Autorzy: Jan Dočkal, Martin Lísal, Filip Moučka
Opublikowane w: Journal of Chemical Theory and Computation, Numer 16/6, 2020, Strona(/y) 3677-3688, ISSN 1549-9618
Wydawca: American Chemical Society
DOI: 10.1021/acs.jctc.0c00161

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

Autorzy: Kumar Raya, Rahul; Štěpánek, Miroslav; Limpouchová, Zuzana; Procházka, Karel; Svoboda, Martin; Lísal, Martin; Pavlova, Ewa; Skandalis, Athanasios; Pispas, Stergios
Opublikowane w: Macromolecules, 2020, ISSN 0024-9297
Wydawca: American Chemical Society

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

Autorzy: Lindemann, Niclas; Schawe, Jürgen. E. K.; Lacayo‐Pineda, Jorge
Opublikowane w: Polymers, 2022, ISSN 2073-4360
Wydawca: 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

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

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

Autorzy: Alexandr Malijevský
Opublikowane w: Physical review. E, 2020, ISSN 2470-0053
Wydawca: American Physical Society
DOI: 10.1103/physreve.102.012804

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

Autorzy: Frungieri, Graziano; Boccardo, Gianluca; Buffo, Antonio; Karimi–Varzaneh, Hossein Ali; Vanni, Marco
Opublikowane w: Chemical Engineering Science, 2022, ISSN 0009-2509
Wydawca: 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.

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

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

Autorzy: Martin Láska; Andrew O. Parry; Alexandr Malijevský
Opublikowane w: Physical Review Letters, 2021, ISSN 0031-9007
Wydawca: 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

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

Data Technology in Materials Modelling

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

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

Autorzy: Ilian Todorov
Opublikowane w: 2022
Wydawca: Open Research Europe
DOI: 10.12688/openreseurope.14843.1

OSMO: Ontology for simulation, modelling, and optimization

Autorzy: Horsch, Martin Thomas; Toti, Daniele; Chiacchiera, Silvia; Seaton, Michael A.; Goldbeck, Gerhard; Todorov, Ilian T.
Opublikowane w: 2021
Wydawca: FOIS 2021 Ontology Showcase
DOI: 10.5281/zenodo.5237774

Topology-based construction of business-integrated material modelling workflows

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

Ontology-based semantic interoperability on the Virtual Materials Marketplace

Autorzy: 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;
Opublikowane w: Numer Proceedings of the ISWC 2020 Demos and Industry Tracks, CEUR-WS, 2020
Wydawca: 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

Autorzy: Horsch, Martin Thomas; Chiacchiera, Silvia; Seaton, Michael A.; Todorov, Ilian T.; Schembera, Björn; Klein, Peter; Konchakova, Natalia A.
Opublikowane w: Numer 3, 2020
Wydawca: DAMDID2020
DOI: 10.5281/zenodo.3949803

Digital Marketplaces and their value for the Materials Modelling Ecosystem

Autorzy: Goldbeck, Gerhard; Simperler, Alexandra; Mogni, Gabriele
Opublikowane w: 2022
Wydawca: Zenodo
DOI: 10.5281/zenodo.6329759

Workshop on Business Models of R&D Digital Marketplaces

Autorzy: Goldbeck, Gerhard; Mogni, Gabriele; Simperler, Alexandra
Opublikowane w: 2021
Wydawca: Zenodo
DOI: 10.5281/zenodo.4926400

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

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

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