Virtual Materials Market Place (VIMMP)

Autores: Karel Šindelka; Martin Lísal
Publicado en: Molecular Physics, 2020, ISSN 0026-8976
Editor: Taylor & Francis
DOI: 10.1080/00268976.2020.1857863

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

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

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

Autores: Diaz, Javier; Pinna, Marco; Zvelindovsky, Andrei V.; Pagonabarraga, Ignacio
Publicado en: Soft Matter, 2022, ISSN 1744-683x
Editor: Royal Society of Chemistry
DOI: 10.1039/D2SM00214K

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

Autores: Shaharudin, Mohd Rafie Bin; Williams, Christopher D.; Carbone, Paola
Publicado en: Journal of Membrane Science, 2022, ISSN 0376-7388
Editor: Elsevier BV
DOI: 10.1016/j.memsci.2022.120489

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

Autores: Marco Ferrari; Jan-Willem Handgraaf; Gianluca Boccardo; Antonio Buffo; Marco Vanni; Daniele L. Marchisio
Publicado en: Physics of Fluids, 2022, ISSN 1070-6631
Editor: American Institute of Physics
DOI: 10.1063/5.0079883

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

Autores: Christopher Williams; Mohd Rafie bin Shaharudin; Zixuan Wei; Paola Carbone
Publicado en: Nanoscale, 2022, ISSN 2040-3364
Editor: Royal Society of Chemistry
DOI: 10.1039/d1nr08275b

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

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

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

Autores: Elliott, Joshua D; Troisi, Alessandro; Carbone, Paola
Publicado en: Journal of Chemical Theory and Computation, 2020, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.0c00239

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

Autores: Diaz, Javier; Soltau, Marko; Lisal, Martin; Carbone, Paola; Pagonabarraga, Ignacio
Publicado en: Physical Chemistry Chemical Physics, 2022, ISSN 1463-9076
Editor: Royal Society of Chemistry
DOI: 10.1039/D2CP00504B

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

Autores: Niclas Lindemann; Jürgen E. K. Schawe; Jorge Lacayo‐Pineda
Publicado en: Journal of Applied Polymer Science, 2020, ISSN 0021-8995
Editor: 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

Autores: Lauriello, Nunzia; Kondracki, Juliusz; Buffo, Antonio; Boccardo, Gianluca; Bouafi, Mounir; Lisal, Martin; Marchisio, Daniele
Publicado en: Physics of Fluids, 2021, ISSN 1070-6631
Editor: 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

Autores: Agnese Marcato; Gianluca Boccardo; Daniele Marchisio
Publicado en: Chemical Engineering Journal, 2021, ISSN 1385-8947
Editor: Elsevier BV
DOI: 10.1016/j.cej.2021.128936

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

Autores: Diaz, Javier; Pinna, Marco; Zvelindovsky, Andrei V.; Pagonabarraga, Ignacio
Publicado en: Polymers, 2022, ISSN 2073-4360
Editor: MDPI
DOI: 10.3390/polym14091910

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

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

Nematic Ordering of Anisotropic Nanoparticles in Block Copolymers

Autores: Diaz, Javier; Pinna, Marco; Zvelindovsky, Andrei V.; Pagonabarraga, Ignacio
Publicado en: Advanced Theory and Simulations, 2022, ISSN 2513-0390
Editor: Wiley Online Library
DOI: 10.1002/adts.202100433

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

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

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

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

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

Autores: Simon Stephan, Martin T. Horsch, Jadran Vrabec, Hans Hasse
Publicado en: Molecular Simulation, Edición 45/10, 2019, Página(s) 806-814, ISSN 0892-7022
Editor: Taylor & Francis
DOI: 10.1080/08927022.2019.1601191

Semantic Interoperability and Characterization of Data Provenance in Computational Molecular Engineering

Autores: 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
Publicado en: Journal of Chemical & Engineering Data, Edición 65/3, 2020, Página(s) 1313-1329, ISSN 0021-9568
Editor: American Chemical Society
DOI: 10.1021/acs.jced.9b00739

Ontologies for the Virtual Materials Marketplace

Autores: 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
Publicado en: KI - Künstliche Intelligenz, 2020, ISSN 0933-1875
Editor: Springer
DOI: 10.1007/s13218-020-00648-9

Sedimentation of Fractal Aggregates in Shear-Thinning Fluids

Autores: Marco Trofa, Gaetano D’Avino
Publicado en: Applied Sciences, Edición 10/9, 2020, Página(s) 3267, ISSN 2076-3417
Editor: MDPI
DOI: 10.3390/app10093267

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

Autores: Marco Trofa, Gaetano D’Avino
Publicado en: Micromachines, Edición 11/4, 2020, Página(s) 443, ISSN 2072-666X
Editor: Multidisciplinary Digital Publishing Institute (MDPI)
DOI: 10.3390/mi11040443

torcpy: Supporting task parallelism in Python

Autores: P.E. Hadjidoukas, A. Bartezzaghi, F. Scheidegger, R. Istrate, C. Bekas, A.C.I. Malossi
Publicado en: SoftwareX, Edición 12, 2020, Página(s) 100517, ISSN 2352-7110
Editor: Elsevier
DOI: 10.1016/j.softx.2020.100517

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

Autores: M. Chiricotto, G. Giunta, H. A. Karimi-Varzaneh, P. Carbone
Publicado en: Soft Materials, 2019, Página(s) 1-10, ISSN 1539-445X
Editor: 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

Autores: Jan Dočkal, Martin Lísal, Filip Moučka
Publicado en: Journal of Chemical Theory and Computation, Edición 16/6, 2020, Página(s) 3677-3688, ISSN 1549-9618
Editor: American Chemical Society
DOI: 10.1021/acs.jctc.0c00161

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

Autores: Kumar Raya, Rahul; Štěpánek, Miroslav; Limpouchová, Zuzana; Procházka, Karel; Svoboda, Martin; Lísal, Martin; Pavlova, Ewa; Skandalis, Athanasios; Pispas, Stergios
Publicado en: Macromolecules, 2020, ISSN 0024-9297
Editor: American Chemical Society

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

Autores: Lindemann, Niclas; Schawe, Jürgen. E. K.; Lacayo‐Pineda, Jorge
Publicado en: Polymers, 2022, ISSN 2073-4360
Editor: 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

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

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

Autores: Alexandr Malijevský
Publicado en: Physical review. E, 2020, ISSN 2470-0053
Editor: American Physical Society
DOI: 10.1103/physreve.102.012804

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

Autores: Frungieri, Graziano; Boccardo, Gianluca; Buffo, Antonio; Karimi–Varzaneh, Hossein Ali; Vanni, Marco
Publicado en: Chemical Engineering Science, 2022, ISSN 0009-2509
Editor: 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.

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

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

Autores: Martin Láska; Andrew O. Parry; Alexandr Malijevský
Publicado en: Physical Review Letters, 2021, ISSN 0031-9007
Editor: 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

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

Data Technology in Materials Modelling

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

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

Autores: Ilian Todorov
Publicado en: 2022
Editor: Open Research Europe
DOI: 10.12688/openreseurope.14843.1

OSMO: Ontology for simulation, modelling, and optimization

Autores: Horsch, Martin Thomas; Toti, Daniele; Chiacchiera, Silvia; Seaton, Michael A.; Goldbeck, Gerhard; Todorov, Ilian T.
Publicado en: 2021
Editor: FOIS 2021 Ontology Showcase
DOI: 10.5281/zenodo.5237774

Topology-based construction of business-integrated material modelling workflows

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

Ontology-based semantic interoperability on the Virtual Materials Marketplace

Autores: 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;
Publicado en: Edición Proceedings of the ISWC 2020 Demos and Industry Tracks, CEUR-WS, 2020
Editor: 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

Autores: Horsch, Martin Thomas; Chiacchiera, Silvia; Seaton, Michael A.; Todorov, Ilian T.; Schembera, Björn; Klein, Peter; Konchakova, Natalia A.
Publicado en: Edición 3, 2020
Editor: DAMDID2020
DOI: 10.5281/zenodo.3949803

Digital Marketplaces and their value for the Materials Modelling Ecosystem

Autores: Goldbeck, Gerhard; Simperler, Alexandra; Mogni, Gabriele
Publicado en: 2022
Editor: Zenodo
DOI: 10.5281/zenodo.6329759

Workshop on Business Models of R&D Digital Marketplaces

Autores: Goldbeck, Gerhard; Mogni, Gabriele; Simperler, Alexandra
Publicado en: 2021
Editor: Zenodo
DOI: 10.5281/zenodo.4926400

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

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

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