Journal ArticleDOI
MoDeNa Nanotools: An integrated multiscale simulation workflow to predict thermophysical properties of thermoplastic polyurethanes
TLDR
The predicted results obtained with Nanotools for density, thermal conductivity, surface tension, gas permeability, and Young modulus are in good agreement with the relevant experimental data, thus paving the way for the use of Nanotool in the current design of new TPUs for advanced applications.About:
This article is published in Journal of Computational Science.The article was published on 2016-07-01. It has received 12 citations till now. The article focuses on the topics: Multiscale modeling.read more
Citations
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Journal ArticleDOI
Multiscale Computing in the Exascale Era
Saad Alowayyed,Saad Alowayyed,Derek Groen,Peter V. Coveney,Alfons G. Hoekstra,Alfons G. Hoekstra +5 more
TL;DR: This work proposes multiscale computing patterns as a generic vehicle to realise load balanced, fault tolerant and energy aware high performance multiscaling, and discusses the vision of how this may shape multiscales computing in the exascale era.
Posted Content
Multiscale Computing in the Exascale Era
Saad Alowayyed,Saad Alowayyed,Derek Groen,Peter V. Coveney,Alfons G. Hoekstra,Alfons G. Hoekstra +5 more
TL;DR: In this article, the authors propose multiscale computing patterns as a generic vehicle to realize load balanced, fault tolerant and energy aware high performance multi-scale computing in the exascale era.
Journal ArticleDOI
Multiscale computing for science and engineering in the era of exascale performance
Alfons G. Hoekstra,Alfons G. Hoekstra,Bastien Chopard,D. P. Coster,Simon Portegies Zwart,Peter V. Coveney +5 more
TL;DR: It is argued that although applications could scale to exascale performance relying on weak scaling and maybe even on strong scaling, there are also clear arguments that such scaling may no longer apply for many applications on these emerging exASCale machines and that the authors need to resort to multi-scaling.
Journal ArticleDOI
Bridging the gap across scales: Coupling CFD and MD/GCMC in polyurethane foam simulation
TL;DR: In this article, a multi-scale approach to reacting and expanding polyurethane (PU) foams modeling and simulation is presented. The modeling strategy relies on two pillars: an atomistic model (molecular dynamics (MD)/Grand Canonical Monte Carlo (GCMC)) that provides liquid mixture density and reactant solubility and a continuum model in which the expansion characteristics of the foam is modeled exploiting the results of the atomistic simulations.
Journal ArticleDOI
Multiscale molecular modelling for the design of nanostructured polymer systems: industrial applications
Maurizio Fermeglia,Andrea Mio,Suzana Aulic,Domenico Marson,Erik Laurini,Sabrina Pricl,Sabrina Pricl +6 more
TL;DR: The main goal of this objective is to show how multiscale in silico experiments in molecular systems design and engineering is at the same time theoretically sound and mature enough for its full exploitation.
References
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Journal ArticleDOI
Study on the morphology and gas permeation property of polyurethane membranes
TL;DR: In this paper, the structural properties of gas permeation of polyurethane membranes were investigated using a 1:3:2 molar ratio of polyol:diisocyanate:chain extender.
Journal ArticleDOI
Surface free energy of polyurethane coatings with improved hydrophobicity.
Piotr Król,Bożena Król +1 more
TL;DR: The type of raw material was found to significantly affect the phase structure of the obtained polyurethane elastomers and to control physical interactions within those structures, thus influencing the SFE values.
Book ChapterDOI
Reverse Non-equilibrium Molecular Dynamics
TL;DR: The reverse non-equilibrium molecular dynamics (RNEMD) method as mentioned in this paper has been applied to the calculation of viscosities, thermal conductivities and Soret coefficients.
Journal ArticleDOI
Gas transport properties of segmented polyurethanes varying in the kind of soft segments
TL;DR: In this article, the gas transport behavior of the series of structurally different polyurethanes (PU) was studied in detail, and the selectivity results demonstrate that PUs studied are more selective than conventional PUs reported in literature.