The first-principles phase diagram of monolayer nanoconfined water

V Kapil, C Schran, A Zen, J Chen, CJ Pickard… - Nature, 2022 - nature.com
Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena
in geology and biology. However, the properties of nanoscale water can be substantially …

Mechanism of charge transport in lithium thiophosphate

L Gigli, D Tisi, F Grasselli, M Ceriotti - Chemistry of Materials, 2024 - ACS Publications
Lithium ortho-thiophosphate (Li3PS4) has emerged as a promising candidate for solid-state
electrolyte batteries, thanks to its highly conductive phases, cheap components, and large …

Computation of electrical conductivities of aqueous electrolyte solutions: Two surfaces, one property

S Blazquez, JLF Abascal, J Lagerweij… - Journal of chemical …, 2023 - ACS Publications
In this work, we computed electrical conductivities under ambient conditions of aqueous
NaCl and KCl solutions by using the Einstein–Helfand equation. Common force fields …

A review on the molecular modeling of argyrodite electrolytes for all-solid-state lithium batteries

OM Ayoola, A Buldum, S Farhad, SA Ojo - Energies, 2022 - mdpi.com
Solid-state argyrodite electrolytes are promising candidate materials to produce safe all-
solid-state lithium batteries (ASSLBs) due to their high ionic conductivity. These batteries …

Heat transport in liquid water from first-principles and deep neural network simulations

D Tisi, L Zhang, R Bertossa, H Wang, R Car, S Baroni - Physical Review B, 2021 - APS
We compute the thermal conductivity of water within linear response theory from equilibrium
molecular dynamics simulations, by adopting two different approaches. In one, the potential …

Diffusion of lithium ions in Lithium-argyrodite solid-state electrolytes

A Baktash, JC Reid, T Roman, DJ Searles - npj Computational …, 2020 - nature.com
The use of solid-state electrolytes to provide safer, next-generation rechargeable batteries is
becoming more feasible as materials with greater stability and higher ionic diffusion …

Invariance principles in the theory and computation of transport coefficients

F Grasselli, S Baroni - The European Physical Journal B, 2021 - Springer
In this work, we elaborate on two recently discovered invariance principles, according to
which transport coefficients are, to a large extent, independent of the microscopic definition …

Electrical noise in electrolytes: a theoretical perspective

J Kim, G Pireddu, I Chubak, S Nair, B Rotenberg - Faraday …, 2023 - pubs.rsc.org
Seemingly unrelated experiments such as electrolyte transport through nanotubes, nano-
scale electrochemistry, NMR relaxometry and surface force balance measurements, all …

Thermal and tidal evolution of Uranus with a growing frozen core

L Stixrude, S Baroni, F Grasselli - The Planetary Science Journal, 2021 - iopscience.iop.org
The origin of the very low luminosity of Uranus is unknown, as is the source of the internal
tidal dissipation required by the orbits of the Uranian moons. Models of the interior of Uranus …

Heat and charge transport in H2O at ice-giant conditions from ab initio molecular dynamics simulations

F Grasselli, L Stixrude, S Baroni - Nature Communications, 2020 - nature.com
The impact of the inner structure and thermal history of planets on their observable features,
such as luminosity or magnetic field, crucially depends on the poorly known heat and charge …