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to build high-fidelity digital twins of PEC reactors by coupling kinetic Monte Carlo (kMC) surface chemistry with enhanced reactive CFD, enabling predictive modelling of device performance. Key tasks
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Kinetics models - from simplified Point Kinetics to more detailed Space Kinetics approaches – and by integrating high-fidelity neutron physics calculations performed by Monte Carlo methods to generate
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triggered by colloids, as well as methods for immobilizing these ions. Modern methods of theoretical chemistry (first principles, kinetic Monte Carlo, machine learning) will be applied to investigate
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Description at the Leibniz-Institut für Kristallzüchtung is looking for a PhD Student (m/f/d) for the topic: “Kinetic Monte Carlo Simulations for the Homoepitaxy of Ga2 O3 ” Ga2 O3 is a highly promising
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of radionuclides on clay mineral surfaces using DFT Kinetic Monte Carlo simulations with activation energy barriers as input to simulate large-scale interactions of nuclides with surfaces Preparation and
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for immobilizing these ions. Modern methods of theoretical chemistry (first principles, kinetic Monte Carlo, machine learning) will be applied to investigate diffusion phenomena and link speciation with
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under irradiation. Since times reached by MD is limited, an object kinetic Monte Carlo model, including elastic interactions between clusters [3], will be parametrized and validated on MD results and used
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on projects or scientific publications, in: - Kinetic Monte-Carlo simulations - Density Functional Theory - Topological Phases in 2D materials Additional experience in photocatalysis is a plus. (Compulsory
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theory through quantum Monte-Carlo to kinetic plasma modelling. We are embedded in an international network and cooperate with leading research institutions worldwide. With a dynamic team of professors
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experimental approaches, with theoretical activities focusing on: Quantum mechanical calculations using density functional theory. Mean-field modeling and Monte Carlo simulations for reaction kinetics