| 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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Lyulin, Alexey V.
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (49/49 displayed)
- 2024Measuring Oxygen Solubility in Amorphous and Semicrystalline Polyolefins Using Test Particle Insertion:A Comparative Study of Polyethylene and Isotactic Polypropylenecitations
- 2023Molecular Weight Segregation and Thermal Conductivity of Polydisperse Wax–Graphene Nanocompositescitations
- 2022Molecular-Dynamics Modeling of Nafion Membranes
- 2022Effects of branching and polydispersity on thermal conductivity of paraffin waxescitations
- 2021Glass-Transition Temperature of Cyclic Polystyrenecitations
- 2020Rheology, rupture, reinforcement and reversibilitycitations
- 2020Rheology, rupture, reinforcement and reversibility:Computational approaches for dynamic network materialscitations
- 2020Multiscale Modeling Examplescitations
- 2020Multiscale Modeling Examples:New Polyelectrolyte Nanocomposite Membranes for Perspective Fuel Cells and Flow Batteriescitations
- 2018Molecular dynamics simulations of substrate hydrophilicity and confinement effects in capped nafion filmscitations
- 2018Structural ordering in SWCNT-polyimide nanocomposites and its influence on their mechanical propertiescitations
- 2018Coarse-grained molecular-dynamics simulations of nanoparticle diffusion in polymer nanocompositescitations
- 2018Scale-dependent miscibility of polylactide and polyhydroxybutyratecitations
- 2017Diameter-dependent elastic properties of carbon nanotube-polymer compositescitations
- 2017Atomistic Molecular Dynamics Simulations of the Initial Crystallization Stage in an SWCNT-Polyetherimide Nanocompositecitations
- 2016Molecular-dynamics simulations of crosslinking and confinement effects on structure, segmental mobility and mechanics of filled elastomers
- 2016Computational synthesis, structure and glass transistion of (1,4) cis-polyisoprene-based nanocomposite by multiscale modellingcitations
- 2016Correlation between the High-Temperature Local Mobility of Heterocyclic Polyimides and Their Mechanical Propertiescitations
- 2016Filler size effects on reinforcement in Elastomer-based nanocomposites: experimental and simulational insights into physical mechanismscitations
- 2015Molecular-dynamics simulations of mechanical reinforcement in filled elastomers
- 2015Coarse-grained molecular-dynamics simulations of capped crosslinked polymer filmscitations
- 2014Simulated glass transition in thin polymer films : influence of truncating the non-bonded interaction potentialscitations
- 2014Molecular-dynamics simulations of mechanical reinforcement in filled elastomerscitations
- 2014Influence of the electrostatic interactions on the thermophysical properties of polyimides: molecular-dynamics simulationscitations
- 2014Molecular-dynamics simulation of polyimide matrix pre-crystallization near the surface of a single-walled carbon nanotubecitations
- 2013Glassy boundary layers vs enhanced mobility in capped polymer filmscitations
- 2013Microsecond atomic-scale molecular dynamics simulations of polyimidescitations
- 2012Conformational effects in non-stoichiometric complexes of two hyperbranched molecules with a linear polyelectrolytecitations
- 2012Mechanical properties and local mobility of atactic-polystyrene films under constant-shear deformationcitations
- 2012Slowing down versus acceleration in the dynamics of confined polymer filmscitations
- 2011Structural behavior of hyperbranched polymers in solvents of various qualities : brownian dynamics simulationcitations
- 2011Competition of time and spatial scales in polymer glassy dynamics: Rejuvenation and confinements effectscitations
- 2010Simulated glass transistion in free-standing thin polystyrene filmscitations
- 2010Molecular dynamics simulations of glassy polymerscitations
- 2009Deforming glassy polystyrene: influence of pressure, thermal history, and deformation mode on yielding and hardeningcitations
- 2009Computer simulations of interpolyelectrolyte complexes formed by star-like polymers and linear polyelectrolytes [refereed]citations
- 2009Microscopic mechanisms of strain hardening in glassy polymerscitations
- 2008Equilibration and deformation of amorphous polystrene: scale-jumping simulational approachcitations
- 2008Direct atomistic modelling of deformed polymer glasses
- 2007Effects of topology and size on statics and dynamics of complexes of hyperbranched polymers with linear polyelectrolytescitations
- 2007Time scales and mechanisms of relaxation in the energy landscape of polymer glass under deformation: direct atomistic modelingcitations
- 2007Dynamics of complexation of a charged dendrimer by linear polyelectrolyte: Computer modelling
- 2006Local polymer dynamics under strong connectivity constraints: The dendrimer casecitations
- 2006Monte Carlo simulation of uniaxial tension of an amorphous polyethylene-like polymer glasscitations
- 2005Computer simulation of complexes of dendrimers with linear polyelectrolytes.citations
- 2004Effect of solvent quality and electrostatic interactions on size and structure of dendrimers. Brownian dynamics simulation and mean-field theorycitations
- 2002Large-scale computer simulation of local segmental dynamics in amorphous atactic polystyrenecitations
- 2001Computer simulation of dendrimers and hyperbranched polymers
- 2001Computer Simulations of Hyperbranched Polymers in Shear Flowscitations
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article
Molecular dynamics simulations of substrate hydrophilicity and confinement effects in capped nafion films
Abstract
Nafion nanocomposites for energy-related applications are being used extensively because of the attractive properties such as enhanced water retention, low unwanted crossover of electrolytes, and high proton conductivity. We present the results of the molecular dynamics modeling of Nafion films confined between two walls (substrates) of different polymer-wall interaction strengths and of different separation distances to model Nafion nanocomposites. Our goal is to provide insights into the effects of varying hydrophilicity and volume fraction of fillers/nanoparticles on the internal structure and water transport inside the Nafion membrane. The sulfur-sulfur radial distribution function first peak distance and the sulfur-oxygen (water) coordination number in the first hydration shell were negligibly affected by the wall (substrate) hydrophilicity or the film thickness. The Nafion side chains were found to bend toward the substrates with high hydrophilicity which is in qualitative agreement with existing experiments. The amount of bending was observed to reduce with increasing film thickness. However, the side-chain length did not show any noticeable variation with wall (substrate) hydrophilicity or film thickness. The water clusters became smaller and more isolated clusters emerged for highly hydrophilic substrates. In addition, the water cluster sizes showed a decreasing trend with decreasing film thickness in the case of hydrophilic substrates, which has also been observed in experiments of supported Nafion films. The in-plane water diffusion was enhanced considerably for hydrophilic substrates, and this mechanism has also been proposed previously in experiments. The in-plane water diffusion was also found to be a strong function of the substrate selectivity toward the hydrophilic phase. Our simulations can help provide more insights to experimentalists for choosing or modifying nanoparticles for Nafion nanocomposites.