Mechanism of charge transport in lithium thiophosphate
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 …
electrolyte batteries, thanks to its highly conductive phases, cheap components, and large …
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 …
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 …
Tuning the through-plane lattice thermal conductivity in van der Waals structures through rotational (dis) ordering
It has recently been demonstrated that MoS2 with irregular interlayer rotations can achieve
an extreme anisotropy in the lattice thermal conductivity (LTC), which is, for example, of …
an extreme anisotropy in the lattice thermal conductivity (LTC), which is, for example, of …
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 …
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 …
Thermal transport of LiPS solid electrolytes with ab initio accuracy
The vast amount of computational studies on electrical conduction in solid state electrolytes
is not mirrored by comparable efforts addressing thermal conduction, which has been …
is not mirrored by comparable efforts addressing thermal conduction, which has been …
Molecular simulations: past, present, and future (a Topical Issue in EPJB)
Molecular simulation (MS) could be concisely described as computational statistical
mechanics [1], ie, numerical methods combined with computer power to address physico …
mechanics [1], ie, numerical methods combined with computer power to address physico …