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Visit us at the 9th International Conference on Diffusion in Solids and Liquids, 2013

June 24 - 28, 2013

Come and hear us speak at the International Conference on Diffusion in Solids and Liquids.

We are pleased to announce that Dr. Marc Meunier, Principal Scientist, Accelrys will be presenting Molecular Modelling Study of Polymer Nano-Dielectrics on 25th June in Special Session 5 - Carbon and Oxide Nanostructures.

Details of the presentation can be found below:

Presentation: Molecular Modelling Study of Polymer Nano-Dielectrics
Presentation details: Tuesday 25th June Special Session 5 - Carbon and Oxide Nanostructures.
Presenter: Dr. Marc Meunier, Principal Scientist, Accelrys

Abstract
The breakdown strength and voltage endurance of polymers insulators is known to be enhanced by the inclusion of silica nanoparticles. The space charge distribution is thought to be affected by the large interfacial area due to the insertion of the nanoparticles.
To gain a better understanding of the effect on the nanoparticles on the dielectric properties of the composites, simulation techniques were applied to models of the materials. The electronic levels of various models of polymer nanocomposites, namely low density linear polyethylene (LLDPE) containing silica nanoparticles have been estimated using the density functional theory (DFT) as implemented in the code DMol3[ ] of Materials Studio.
Results are in agreement with experimental values and other computational studies, though the band gaps are somehow underestimated, a well-known deficiency of the DFT approach.
Various models of interfaces have subsequently been created and their density of states computed. Our models include the chemical modification of silica nanoparticles by trimethoxysilane and dimethyldichlorosilane.
Computational results show that defect states appear below the minimum of the conduction band (at a value of approximately 0.2 e.V.) in the vicinity of the interfaces. Such states are thought to be responsible for the trapping of electrons and are involved in the conduction mechanism of such space charges.

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We look forward to seeing you in Madrid!

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