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 …
HspB8 prevents aberrant phase transitions of FUS by chaperoning its folded RNA-binding domain
EE Boczek, J Fürsch, ML Niedermeier, L Jawerth… - Elife, 2021 - elifesciences.org
Aberrant liquid-to-solid phase transitions of biomolecular condensates have been linked to
various neurodegenerative diseases. However, the underlying molecular interactions that …
various neurodegenerative diseases. However, the underlying molecular interactions that …
Code interoperability extends the scope of quantum simulations
The functionality of many materials is critically dependent on the integration of dissimilar
components and on the interfaces that arise between them. The description of such …
components and on the interfaces that arise between them. The description of such …
[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 …
[HTML][HTML] Dynamical behavior and transport coefficients of the pseudo hard-sphere fluid
LA Nicasio-Collazo, CA Ramírez-Medina… - Physics of …, 2023 - pubs.aip.org
In this work, we employ a recent approach to characterize the hard-sphere (HS) fluid by
means of a continuous interaction potential, commonly referred to as pseudo hard-sphere …
means of a continuous interaction potential, commonly referred to as pseudo hard-sphere …
Thermal conductivity of water at extreme conditions
Measuring the thermal conductivity (κ) of water at extreme conditions is a challenging task,
and few experimental data are available. We predict κ for temperatures and pressures …
and few experimental data are available. We predict κ for temperatures and pressures …
Heat and charge transport in H2O at ice-giant conditions from ab initio molecular dynamics simulations
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 …
such as luminosity or magnetic field, crucially depends on the poorly known heat and charge …
Computing the heat conductivity of fluids from density fluctuations
Equilibrium molecular dynamics simulations, in combination with the Green-Kubo (GK)
method, have been extensively used to compute the thermal conductivity of liquids …
method, have been extensively used to compute the thermal conductivity of liquids …
Molecular simulations of transport properties of polar hydrofluoroethers: force field development, fractional Stokes-Einstein and free volume relations
Hydrofluoroethers (HFEs) having simultaneously hydrocarbon (HC) and fluorocarbon (FC)
moieties connected through ether oxygen are polar chain molecules with dielectric …
moieties connected through ether oxygen are polar chain molecules with dielectric …
The helium elemental and isotopic compositions of the Earth's core based on ab initio simulations
L Yuan, G Steinle‐Neumann - Journal of Geophysical …, 2021 - Wiley Online Library
We use density functional theory‐based molecular dynamics simulations to predict the
partitioning behavior of helium (He) between coexisting metal and silicate melts at …
partitioning behavior of helium (He) between coexisting metal and silicate melts at …