TRANsport with QUantum nuclei in Ionic Liquids

Descripción del proyecto

Los fenómenos de transporte a través del prisma combinado de las descripciones clásica y cuántica

Intentar fusionar las descripciones clásicas de nuestro mundo con las cuánticas suele ser todo un reto. Y así es en lo que respecta a los coeficientes de transporte que rigen el movimiento de cantidades conservadas, como la masa y la energía. Muchos coeficientes se han definido mediante una combinación de simulaciones de dinámica molecular y los llamados métodos de primeros principios, que se basan en las leyes de la naturaleza. Sin embargo, cuando se trata de núcleos ligeros y no de núcleos puntuales clásicos, pueden surgir efectos cuánticos, lo cual tiene un impacto significativo en los fenómenos de transporte y los coeficientes correspondientes. El equipo del proyecto TRANQUIL, financiado con fondos europeos, está aprovechando las técnicas de dinámica molecular, que incluyen los efectos cuánticos nucleares en las propiedades de transporte de los líquidos iónicos complejos, y desarrollando una plataforma para realizar simulaciones masivas en paralelo.

Objetivo

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 ab-initio framework, thanks to the widespread use of density functional theory and new theoretical advancements, like the so-called gauge-invariance principle or novel data-analysis techniques. Despite these great advancements, when light nuclei are present, nuclear quantum effects can arise -like quantum tunnelling and zero-point energy effects-, which are not considered with standard molecular dynamics simulations with classical, point-like nuclei, and may strongly affect transport coefficients. In TRANQUIL we shall employ imaginary-time path integral molecular dynamics techniques to include NQEs in the transport properties of complex ionic liquids, relevant in energy-management technology and planetary science. Machine learning models will be exploited to construct ab-initio accurate force fields for faster MD simulations, as well as to define the atomic properties that are necessary to obtain well-defined microscopic fluxes needed in GK theory, like the dynamical charge or the local energy of each atom. TRANQUIL will also develop new, highly-scalable, and open-source software platform to manage the massively parallel MD simulations required, through the deployment of a targeted secondment. Within TRANQUIL, the experienced researcher will extend his scientific network of collaborations, and learn new leadership skills to boost his career as EU scientist in Condensed Matter theory and reach a full scientific independence.