Martin Stroet (MD Group, SCMB)

TitleUsing Molecular Dynamics to Investigate Organic Light Emitting Diodes (OLEDs)

Abstract: While Organic Light Emitting Diodes (OLEDs) are widely used in products such as TVs and mobile phones, many aspects of their mode of action are still poorly understood. In order to gain some insight into the atomic detail of OLED devices we used molecular dynamics simulations to mimic the synthesis of the emissive and hole transport layers by vacuum deposition. From these simulations we were able to investigate properties related to device efficiency such as emitter aggregation and exciton hopping pathways, as well as the mechanism of device failure at high temperature. With a better understanding of how OLEDs function it may be possible to rationally engineer improvements, reduce manufacturing costs and possibly even extend their application to novel products.


Marsel Gokovi (Bernhardt Group, AIBN)

TitleStructure and Diffusion of Charged, Confined Particles

Abstract: Supercapacitors are energy storage devices which are essentially comprised of an electrolyte solution and two oppositely charged electrodes. The energy is stored as electric charge in what is known as “the electrical double layer” (EDL) at the electrode interface. The rate at which the EDL is created depends on several factors; structure of electrode surface, electrode shape, type of electrolyte solution and voltage applied. Simulation techniques can readily be used to determine the collective diffusion coefficient which quantifies this rate. The collective diffusion coefficient is an important property of the storage device which gives an indication of how fast it will charge and discharge energy. This current work uses simple Molecular Dynamics simulations to see the effect of nano-confinement on the collective diffusion coefficient by simulating charged particles in a carbon nanotube. We observe a specific trend in the transport of the charged particles as the cross-sectional area of the tube is varied.