| 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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Howlin, Brendan J.
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (24/24 displayed)
- 2022Two-Dimensional Triblock Peptide Assemblies for the Stabilization of Pickering Emulsions with pH Responsivenesscitations
- 2020A Novel Approach to Atomistic Molecular Dynamics Simulation of Phenolic Resins Using Symthonscitations
- 2019Examining the Influence of Anion Nucleophilicity on the Polymerisation Initiation Mechanism of Phenyl Glycidyl Ethercitations
- 2019On the use of benzaldehyde to improve the storage stability of one-pot, epoxy ionic liquid formulationscitations
- 2016Examining the Influence of Bisphenol A on the Polymerisation and Network Properties of An Aromatic Benzoxazinecitations
- 2016Examining the Influence of Bisphenol A on the Polymerisation and Network Properties of An Aromatic Benzoxazinecitations
- 2016Improving the hydrolytic stability of aryl cyanate esters by examining the effects of extreme environments on polycyanurate copolymerscitations
- 2016Investigation of structure property relationships in liquid processible, solvent free, thermally stable bismaleimide-triazine (BT) resinscitations
- 2014At the limits of simulationcitations
- 2014Developing toughened aromatic polybenzoxazines using thermoplastic oligomers and telechelics, part 1:Preparation and characterization of the functionalized oligomerscitations
- 2014Studying structure-property relationships in oligomeric engineering thermoplastics by controlled preparation of low molecular weight polymerscitations
- 2014Developing toughened aromatic polybenzoxazines using thermoplastic oligomers and telechelics, part 1citations
- 2014At the limits of simulation:A new method to predict thermal degradation behavior in cyanate esters and nanocomposites using molecular dynamics simulationcitations
- 2014Toughening mechanisms in aromatic polybenzoxazines using thermoplastic oligomers and telechelicscitations
- 2013New method to predict the thermal degradation behavior of polybenzoxazines from empirical data using structure property relationshipscitations
- 2013Examining thermal stability and structure property relationships in coatings based on linear aromatic poly(methoxy-thiocyanurate)scitations
- 2013Prediction of selected physical and mechanical properties of a telechelic polybenzoxazine by molecular simulationcitations
- 2013Prediction of selected physical and mechanical properties of a telechelic polybenzoxazine by molecular simulationcitations
- 2013Designing thermoplastic oligomers with programmed degradation mechanisms using a combined empirical and simulation approachcitations
- 2013Using POSS reagents to reduce hydrophobic character in polypropylene nanocompositescitations
- 2012Quantifying the effect of polymer blending through molecular modelling of cyanurate polymerscitations
- 2012Systematic examination of thermal, mechanical and dielectrical properties of aromatic polybenzoxazinescitations
- 2006Developing predictive models for polycyanurates through a comparative study of molecular simulation and empirical thermo-mechanical datacitations
- 2005Inverse gas chromatography characterization of carbon fiber surfaces - Effects of applied surface treatmentcitations
Places of action
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article
Prediction of selected physical and mechanical properties of a telechelic polybenzoxazine by molecular simulation
Abstract
<p>Molecular simulation is becoming an important tool for both understanding polymeric structures and predicting their physical and mechanical properties. In this study, temperature ramped molecular dynamics simulations are used to predict two physical properties (i.e., glass transition temperature and thermal degradation temperature) of a previously synthesised and published telechelic benzoxazine. Plots of simulated density versus temperature show decreases in density within the same temperature range as experimental values for the thermal degradation. The predicted value for the thermal degradation temperature for the cured polybenzoxazine based on the telechelic polyetherketone (PEK) monomer was ca. 400°C, in line with the experimental thermal degradation temperature range of 450°C to 500°C. Mechanical Properties of both the unmodified PEK and the telechelic benzoxazines are simulated and compared to experimental values (where available). The introduction of the benoxazine moieties are predicted to increase the elastic moduli in line with the increase of crosslinking in the system.</p>