ANID and DAAD fellow conducts quantum chemical investigations on sunscreen components

ANID and DAAD Fellow joins the Simulation of Chemical Reactions Research Group

Starting on April 1st, 2023 Luis Alvarez will be staying in the working group of Prof. Frank to investigate the electrochemical deposition of Organic UV Filters using ab-initio molecular dynamics simulations. We are happy to welcome him to his 4-year stay until 2027.

Luis gained his Bachelor of Science degree in Chemistry at the Universidad Técnica Federico Santa María in Valparaíso, Chile (UTFSM). Motivated by a sense of ecological responsibility, his thesis focused on the synthesis of a new dye for Grätzel cells. He then pursued his Master's degree in Chemistry in 2015 at the same institution in collaboration with the Universidad Andrés Bello (UNAB) in Viña del Mar, working on the crystallographic and magnetic characterization of cobalt complexes. Since 2015, he worked as a teaching assistant and additionally from 2019 to 2022 as a Lecturer.

Researching pathways of organic UV Filter decomposition

In 2023, he began his doctoral work in Germany addressing an emerging problem with a theoretical scope: the extensive use of sunscreen is leading to the accumulation of environmental organic UV filters (OUFs), which stress aquatic flora and fauna and increase the need to investigate new wastewater treatment methods, for which the electrochemical removal emerges as a feasible method. By simulating the oxidation of OUFs, the products and by-products of oxidative treatment processes of water polluted with OUFs can be predicted, thereby contributing to the development of improved wastewater treatment methods.

The most significant challenge is the difference in scales between the simulated and real reactions. Simulations last a few picoseconds and involve a small number of molecules, whereas real reactions last several minutes or hours and involve moles. This problem is addressed by repeating the simulations under different initial conditions and restarting the molecular dynamics runs using the previously observed products, which generates large amounts of data. New computational programs have been developed to accelerate the analysis of these calculations. 

ANID and DAAD Exchange programs

Luis is supported by both the Chilean ANID and the German DAAD exchange programs. The ANID is a State Agency that administers and executes postgraduate grants, programs and competitions, whose purpose is to promote, foster and develop research in Chile, in all areas of knowledge, technological development and scientific-technological based innovation, in accordance with the policies defined by the Ministry of Science, Technology, Knowledge and Innovation.

The DAAD is an association of German institutions of higher education and their student bodies. Convening in a general assembly, they elect the Executive Committee which oversees the organization's day-to-day operations. Since it was founded in 1925, the DAAD has supported more than 2.9 million academics in Germany and abroad. It relies on a strong organizational structure, a worldwide network of partners and alumni and a motivated staff of over 1,100 employees.