IQTCUB TFM Màster+ Nanomaterials and Nanoelectronics
The Institute of Theoretical and Computational Chemistry of the University of Barcelona (IQTCUB) offers two fellowships to students who are finishing their undergraduate university studies and are interested in pursuing an official master’s degree at the UB and at the same time in collaborating on a research project in the IQTC, in the frame of the Màster+ UB program. VISIT https://www.iqtc.ub.edu/education-outreach/fellowships/ for more information.
The following projects are available at the IQTC:
Estimating the electronic stopping power of materials through non-adiabatic molecular dynamics and machine learning techniques (Prof. Pere Alemany)
The principal objective of this project is to study the penetration of highly energetic protons into plastic materials using non-adiabatic ab initio molecular dynamics simulations. For this, we will use the SIESTA program to perform real-time time-dependent density functional calculations for the electrons of the target material in combination with Ehrenfest dynamics to simulate the movement of ions. We plan to develop a machine-learning-based algorithm that should be capable to extract information from a small set of molecular dynamics trajectories for model polymer targets and predict the electronic stopping power for real polymeric materials.
Study of the influence of the shape and symmetry of the metal coordination sphere in the performance of organo-lanthanide complexes used as luminescent concentrators in organic solar cells (Dr Miquel Llunell)
In this project, we plan to elucidate the influence of the shape and nature of the coordination environment of Eu3+ and Tb3+ complexes on their efficiency as luminescent down-shifting spectral converters. We will use continuous symmetry and shape measures to characterize the geometry of the coordination environment and fully characterize their photochemical behaviour by means of a Judd-Ofelt intensity analysis as implemented in the LUMPAC program.
Effect of polyelectrolyte interaction in the contaminant adsorption onto microplastics in natural waters (Dr Sergio Madurga)
Due to their physicochemical properties, microplastics can adsorb and concentrate various types of environmental pollutants, such as, for example, hydrophobic organic compounds or heavy metals complexed with natural biopolymers (humic and fulvic acids, polysaccharides, etc.). This master project will address and design new computational strategies for the study of the effect of adsorption and transport of micro and nanoplastics in media that simulate pollution in natural aquatic environments. The effect of adsorption/complexation between microplastics, metal ions and biopolymers will be carried out using Langevin molecular dynamics simulations coumpled with reactive processes using EspessoMD package. The main goal of the simulation is the design of an appropriate methodology for predicting the degree of adsorption of organic pollutants to microplastics.
Deadline: 12/07/2021