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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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Cummings, Peter
Heriot-Watt University
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (7/7 displayed)
- 2015Tunable transition from hydration to monomer-supported lubrication in zwitterionic monolayers revealed by molecular dynamics simulationcitations
- 2007Aggregation of POSS monomers in liquid hexanecitations
- 2006Evaluation of force fields for molecular simulation of polyhedral oligomeric silsesquioxanescitations
- 2005Effective interactions between polyhedral oligomeric sislesquioxanes dissolved in normal hexadecane from molecular simulationcitations
- 2005Thermodynamic and transport properties of Polyhedral Oligomeric Sislesquioxanes in poly(dimethylsiloxane)citations
- 2005Polyhedral oligomeric sislesquioxanes in solution
- 2005Determining the octanol-water partition coefficient for poss systems
Places of action
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article
Thermodynamic and transport properties of Polyhedral Oligomeric Sislesquioxanes in poly(dimethylsiloxane)
Abstract
<p>Polyhedral oligomeric silsesquioxane (POSS) molecules when functionalized appropriately and dispersed in polymers show promise as monodisperse organic-inorganic hybrid nanocomposite materials characterized by superior mechanical properties. We report here molecular-simulation results for POSS-POSS radial distribution functions, potentials of mean force, and self-diffusion coefficients for POSS monomers dissolved in poly(dimethylsiloxane) in the temperature range of 300-1000 K. Our results demonstrate that it is possible to modulate the effective POSS-POSS interaction by increasing the temperature or by substituting the hydrogen atoms in the POSS monomer with methyl groups. In addition, our results indicate that the motion of POSS monomers dissolved in poly(dimethylsiloxane) follows a hopping mechanism.</p>