Viscosity in water from first-principles and deep-neural-network simulations
We report on an extensive study of the viscosity of liquid water at near-ambient conditions,
performed within the Green-Kubo theory of linear response and equilibrium ab initio …
performed within the Green-Kubo theory of linear response and equilibrium ab initio …
Magnesium oxide-water compounds at megabar pressure and implications on planetary interiors
Abstract Magnesium Oxide (MgO) and water (H2O) are abundant in the interior of planets.
Their properties, and in particular their interaction, significantly affect the planet interior …
Their properties, and in particular their interaction, significantly affect the planet interior …
Heat transport in liquid water from first-principles and deep neural network simulations
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 …
molecular dynamics simulations, by adopting two different approaches. In one, the potential …
Temperature- and vacancy-concentration-dependence of heat transport in Li3ClO from multi-method numerical simulations
Despite governing heat management in any realistic device, the microscopic mechanisms of
heat transport in all-solid-state electrolytes are poorly known: existing calculations, all based …
heat transport in all-solid-state electrolytes are poorly known: existing calculations, all based …
[HTML][HTML] Investigating finite-size effects in molecular dynamics simulations of ion diffusion, heat transport, and thermal motion in superionic materials
F Grasselli - The Journal of Chemical Physics, 2022 - pubs.aip.org
The effects of the finite size of the simulation box in equilibrium molecular dynamics
simulations are investigated for prototypical superionic conductors of different types, namely …
simulations are investigated for prototypical superionic conductors of different types, namely …
Atomic potential energy uncertainty in machine-learning interatomic potentials and thermal transport in solids with atomic diffusion
Y Zhu, E Dong, H Yang, L **, J Yang, W Zhang - Physical Review B, 2023 - APS
Thermal transport simulations have attracted wide attention in recent years, and one
standard approach is to use the Green-Kubo method based on machine-learning …
standard approach is to use the Green-Kubo method based on machine-learning …
Thermal transport of glasses via machine learning driven simulations
Accessing the thermal transport properties of glasses is a major issue for the design of
production strategies of glass industry, as well as for the plethora of applications and …
production strategies of glass industry, as well as for the plethora of applications and …
Hydrodynamic finite-size scaling of the thermal conductivity in glasses
In the past few years, the theory of thermal transport in amorphous solids has been
substantially extended beyond the Allen-Feldman model. The resulting formulation, based …
substantially extended beyond the Allen-Feldman model. The resulting formulation, based …
Invariance principles in the theory and computation of transport coefficients
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 …
which transport coefficients are, to a large extent, independent of the microscopic definition …
Thermal and tidal evolution of Uranus with a growing frozen core
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 …
tidal dissipation required by the orbits of the Uranian moons. Models of the interior of Uranus …