| 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
Backmapping coarse-grained polymer models under sheared nonequilibrium conditions
Abstract
The method of re-introducing atomistic detail into a coarse-grained polymer structure, so-called backmapping, is extended to a nonequilibrium situation. Problems in backmapping coarse-grained polymer models, on which a nonequilibrium shear flow has been imposed, are discussed. A backmapping protocol, where the globally deformed conformations are maintained during backmapping by applying position restraints, is proposed. The local optimization of the atomistic structure is performed in the presence of these restraints. The artifact of segment isolation introduced by position restraints is minimized by applying different restraint patterns iteratively. The procedure is demonstrated on the test case of atactic polystyrene under a steady shear flow. © the Owner Societies 2009.