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– Molecular-Scale Modelling This PhD position focuses on molecular-scale computational modelling of polymer-hybrid anion-exchange membranes. The project involves DFT, molecular dynamics, and Monte Carlo
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datasets across broad chemical space Evaluate models through molecular dynamics, simulations, and benchmarks Active Learning in Configurational and Chemical Spaces Integrate uncertainty-aware MLFFs
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molecular dynamics; and enhanced-sampling free-energy methods (e.g., metadynamics and thermodynamic integration) to quantify adsorption and interfacial reaction processes. The research also includes method
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, aiming at the computational modelling using classical and ab initio molecular dynamics structure and dynamics of electrolytes at charged interfaces. 2. Applicable Legislation Decree-Law no. 57/2016