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TRANQUIL focuses on improving the accuracy of transport coefficients in complex ionic liquids by incorporating nuclear quantum effects using advanced molecular dynamics techniques. The project aims to enhance energy management technologies and planetary science through innovative simulations and machine learning models…
Transport coefficients govern the irreversible flow of extensive, conserved quantities, like mass, momentum, charge and energy.
They are fundamental in both science and technology, governing from battery- and fuel-cell-efficiency to the lifecycle of planets.
During the last decades, transport coefficients have been successfully extracted from equilibrium molecular dynamics (MD) simulations, according to the Green-Kubo theory of linear response.
The theory has been also recently reformulated in a…
ECOLE POLYTECHNIQUE FEDERALE DE LAUSANNE
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