| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Carbone, Paola
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (11/11 displayed)
- 2019Calculation of the work of adhesion of polyisoprene on graphite by molecular dynamics simulationscitations
- 2019Amphiphilic copolymers change the nature of the ordered-to-disordered phase transition of lipid membranes from discontinuous to continuouscitations
- 2018Computational Characterisation of Dried and Hydrated Graphene Oxide Membranescitations
- 2017Reversible structural transition in nanoconfined icecitations
- 2009Backmapping coarse-grained polymer models under sheared nonequilibrium conditionscitations
- 2009Backmapping coarse-grained polymer models under sheared nonequilibrium conditionscitations
- 2008Hydrogen bonding and dynamic crossover in polyamide-66: A molecular dynamics simulation studycitations
- 2007Viscosity and structural alteration of a coarse-grained model of polystyrene under steady shear flow studied by reverse nonequilibrium molecular dynamicscitations
- 2006Glass transition temperature and chain flexibility of ethylene-norbornene copolymers from molecular dynamics simulationscitations
- 2003Ab initio molecular modeling of 13C NMR chemical shifts of polymers. 2. Propene-norbornene copolymerscitations
- 2002Ab initio molecular modeling of 13C NMR chemical shifts of polymers. 1. Ethylene-norbornene copolymerscitations
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article
Calculation of the work of adhesion of polyisoprene on graphite by molecular dynamics simulations
Abstract
Elastomeric compounds are reinforced with fillers such as carbon-black and silica to improve mechanical, dynamical, and tribological properties. The stability and physical properties of these materials are dominated by the intermolecular interactions occurring at the polymer/particles interface that determine the magnitude of the polymer/particles adhesion. Using molecular dynamics simulations, in this work, we evaluate the solid–liquid interfacial tension and the corresponding work of adhesion for a system composed of graphite/Polyisoprene 100% cis-1,4 within a range of molar masses and temperatures. We employ a simulation strategy for estimating the surface tension of fluid/vacuum and fluid/solid interfaces that use directly the local stress fields in the Irving–Kirkwood formalism. Using such procedure, we decompose the stress field into the individual components of the stress tensor and correlate them with the values of the work of adhesion in the different systems analyzed.