Theoretical and computational study of polymers - fluorescent proteins mixtures for applications in bio-LEDs

In the field of lighting, a new technology has recently appeared: the bio-LED, which makes use of derivatives of the green Fluorescent Protein (FP) as downcoverting materials.

This provides a cheap, green and easy to procure replacement for the currently used rare-earths-based downconverting filters, whose sustainability is hindered by the associated costs and their ecological impact.

Despite the encouraging results obtained so far, the bio-LED needs improvements in terms of stability and performances in order to become competitive in the market.

BIOS (BIO-led through Simulations) aims at addressing these issues by studying the fundamental structural and electronic properties of the FP-based filter at realistic, working conditions (i.e. high temperature) using a theoretical and computational approach.

This will allow us to characterise the interactions that stabilise the FP-polymer matrix mixture, thus providing guidelines for the chemical design of components of the downconverting filters to improve thermal stability.

Hybrid approaches that makes use of molecular dynamics, molecular mechanics, quantum mechanics and analytical models will be employed to first characterise the interactions that stabilise FPs in non-physiological conditions while allowing them to maintain their optical activity, and then to study in detail the deactivation paths of the FPs, with a particular focus on thermal dissipation procceses, which currently constitute the main obstacle to the market competitiveness of the bio-LED technology.

Through BIOS we will therefore obtain insight in the strategies to adopt to improve the performances of the final device.