# Atomistic simulations of the thermal conductivity of liquids

@article{Puligheddu2020AtomisticSO, title={Atomistic simulations of the thermal conductivity of liquids}, author={M. Puligheddu and Giulia Galli}, journal={Physical Review Materials}, year={2020}, volume={4}, pages={053801} }

We present a method based on sinusoidal approach to equilibrium molecular dynamics (SAEMD) to compute the thermal conductivity of liquids. Similar to nonequilibrium molecular dynamics, and unlike equilibrium simulations based on the Green-Kubo formalism, the method only requires the calculation of forces and total energies. The evaluation of heat fluxes and energy densities is not necessary, thus offering the promise of efficiently implementing first principles simulations based on density…

## 6 Citations

### Computing the Heat Conductivity of Fluids from Density Fluctuations.

- PhysicsPhysical review letters
- 2020

It is shown that the hydrodynamic description of thermally driven density fluctuations can be used to obtain the thermal conductivity of a bulk fluid unambiguously, thereby bypassing the need to define the heat flux.

### Investigating finite-size effects in molecular dynamics simulations of ion diffusion, heat transport, and thermal motion in superionic materials.

- Materials ScienceThe Journal of chemical physics
- 2022

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, the…

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

- PhysicsNature Communications
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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 transport…

### Code interoperability extends the scope of quantum simulations

- Computer Sciencenpj Computational Materials
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The use of interoperable codes are discussed to simulate the structural and spectroscopic characterization of materials, including chemical reactions for catalysis, the description of defects for quantum information science, and heat and charge transport.

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

- PhysicsPhysical Review B
- 2021

Davide Tisi, Linfeng Zhang, Riccardo Bertossa, Han Wang, Roberto Car, 4 and Stefano Baroni 5 SISSA – Scuola Internazionale Superiore di Studi Avanzati, 34136 Trieste, Italy Program in Applied and…

### The Helium Elemental and Isotopic Compositions of the Earth's Core Based on Ab Initio Simulations

- GeologyJournal of Geophysical Research: Solid Earth
- 2021

We use density functional theory‐based molecular dynamics simulations to predict the partitioning behavior of helium (He) between coexisting metal and silicate melts at conditions of the magma ocean…

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