PiNN: Equivariant Neural Network Suite for Modeling Electrochemical Systems

J Li, L Knijff, ZY Zhang, L Andersson… - Journal of Chemical …, 2024 - ACS Publications
Electrochemical energy storage and conversion play increasingly important roles in
electrification and sustainable development across the globe. A key challenge therein is to …

Self-interaction and transport of solvated electrons in molten salts

P Pegolo, S Baroni, F Grasselli - The Journal of Chemical Physics, 2023 - pubs.aip.org
The dynamics of (few) electrons dissolved in an ionic fluid—as when a small amount of
metal is added to a solution while upholding its electronic insulation—manifests interesting …

Seebeck coefficient of ionic conductors from Bayesian regression analysis

E Drigo, S Baroni, P Pegolo - Journal of Chemical Theory and …, 2024 - ACS Publications
We propose a novel approach to evaluating the ionic Seebeck coefficient in electrolytes from
relatively short equilibrium molecular dynamics simulations, based on the Green–Kubo …

Charge and heat transport in ionic conductors

P Pegolo - 2023 - iris.sissa.it
Transport coefficients relate the off-equilibrium flow of locally conserved quantities, such as
charge, energy, and momentum, to gradients of intensive thermodynamic variables in the …

Thermoelectric effects in polar liquids and ionic conductors

E Drigo - 2024 - tesidottorato.depositolegale.it
Transport theory describes non-equilibrium conditions. The Onsager equations set a linear
relationship between thermodynamic forces and macroscopic currents. When a temperature …