PhD Position in Computational Simulation of Hydrogels for Water Purification Processes.

The Hydro4F project seeks to develop sustainable water purification technologies by combining advanced hydrogel systems with solar and electrochemical desalination methods. It focuses on designing hybrid synthetic–biopolymer hydrogels integrated with photothermal materials (PTMs) to create efficient, reusable solar-driven evaporators (SDEs) for freshwater production from brackish sources, optimizing hydrophobic– hydrophilic balance and minimizing energy losses. In parallel, the project advances capacitive deionization (CDI) through the development of charged superabsorbent hydrogels that act as ion-exchange membranes in customized modular CDI cells to improve ion separation and filtration efficiency. Complementary theoretical simulations will support experimental work by elucidating hydrogel–water–salt interactions, guiding the molecular design of materials.

The selected candidate will undertake a doctoral thesis that provides original and scientifically significant results in the field of materials chemistry. The main objective of the thesis will be the simulation and understanding of multifunctional, conductive polymer hydrogels that  are responsive to thermal or electrochemical stimuli, with the goal of applying them to water purification processes.

To achieve these objectives, theoretical and computational simulation methodologies will be employed, including Molecular Dynamics (MD), Coarse Graining (CG), Quantum Mechanics (QM), and hybrid QM/MM approaches, among others. Complementary experimental techniques may be applied for the preparation and characterization of hydrogels with optimized properties for the intended applications. The PhD work will require the publication of research results in high-impact scientific journals, presentations at relevant conferences, participation in specific and transversal training courses, and the writing and defense of the doctoral thesis.