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Field
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reactive molecular dynamics (MD) simulations to understand the reaction mechanisms at the atomic scale involved in the combustion of Aluminum and Iron nanoparticles. Aluminum burns in the gas phase while
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drag reduction in graphene with a combination of electronic structure methods and large-scale atomistic molecular dynamics (MD) powered by machine learning and high-performance computing (HPC). The first
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for the creation of 3D products, as it allows us to overcome the main limitations of current additive technologies. This research is aimed at the development of numerical models based on molecular dynamics approach
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Doctoral or post-doc position in the simulation of mechano- or tribochemical processes in advanced hydrogen storage materials (metal, complex and organic hydrides) and degradation of contaminants in
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interpret the ageing results obtained from the experiments as well as to identify potential new ageing markers. Computational chemical modelling which also called Molecular Dynamic (MD) simulation is becoming
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molecular dynamics simulations of its oxidation. The method will then be applied to new systems, therefore less known, with a view to predicting their behavior under oxidation
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industries, models which are able to quantitatively link the surfactant molecular structure to the final micellar properties are lacking. We propose to investigate these systems by using molecular simulation
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appointment is for one year with possibility of renewal annually subject to mutual agreement and continued grant funding. GENERAL DUTIES: The successful candidate will develop and use molecular simulation
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disease makes it possible to propose this approach, which could lead to the development of a compound capable of compensating for the defect. • Conduct research in Molecular Dynamics Simulation with a
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Institute of Applied and Computational Mathematics, Foundation for Research and Technology - Hellas | Greece | 2 days ago
responsible for designing and performing hybrid computational approaches combining molecular simulations and ML techniques, for a variety of model systems, related to the development of modern advanced