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 …

Viscosity in water from first-principles and deep-neural-network simulations

C Malosso, L Zhang, R Car, S Baroni… - npj Computational …, 2022 - nature.com
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 …

Probing the state of hydrogen in at mantle conditions with machine learning potential

C Luo, Y Sun, RM Wentzcovitch - Physical Review Research, 2024 - APS
Hydrous and nominally anhydrous minerals are a fundamental class of solids of enormous
significance to geophysics. They are the water carriers in the deep geological water cycle …

Anomalous transport of small polarons arises from transient lattice relaxation or immovable boundaries

S Bhattacharyya, T Sayer… - The Journal of Physical …, 2024 - ACS Publications
Elucidating transport mechanisms is crucial for advancing material design, yet state-of-the-
art theory is restricted to exact simulations of small lattices with severe finite-size effects or …

Adsorption in Action: Molecular Dynamics as a Tool to Study Adsorption at the Surface of Fine Plastic Particles in Aquatic Environments

PA Townsend - ACS omega, 2024 - ACS Publications
The presence of microscopic fine plastic particles (FPPs) in aquatic environments continues
to be a societal issue of great concern. Further, the adsorption of pollutants and other …

Molecular simulations of transport properties of polar hydrofluoroethers: force field development, fractional Stokes-Einstein and free volume relations

A Aminian, V Vinš - Journal of Molecular Liquids, 2023 - Elsevier
Hydrofluoroethers (HFEs) having simultaneously hydrocarbon (HC) and fluorocarbon (FC)
moieties connected through ether oxygen are polar chain molecules with dielectric …

Solids that are also liquids: elastic tensors of superionic materials

G Materzanini, T Chiarotti, N Marzari - npj Computational Materials, 2023 - nature.com
Superionics are fascinating materials displaying both solid-and liquid-like characteristics: as
solids, they respond elastically to shear stress; as liquids, they display fast-ion diffusion at …

Preparation of a novel polymer suspensions with high stabilization, and their superior performances in high salinity

J Mao, C Li, H Jiang, H Zhang, X Yang, C Lin… - Journal of Molecular …, 2024 - Elsevier
Amphoteric polymerhave attracted immense research interest in hydraulic fracturing.
However, current fracturing fluids prepared using conventional suspensions have poor …

High throughput sampling of phase space with deep learning potentials: -AlOOH at geophysical conditions

C Luo, Y Sun, RM Wentzcovitch - arxiv preprint arxiv:2309.06712, 2023 - arxiv.org
Hydrous and nominally anhydrous minerals (NAMs) are a fundamental class of solids of
enormous significance to geophysics. They are the water carriers in the deep geological …

Influence of wall–fluid interaction on the relationship between mass transfer and nanopore width

C Jiang, W Li, Q Liu - Physics of Fluids, 2024 - pubs.aip.org
In this study, the influence mechanisms of the nanopore width on mass transfer
characteristics for methane nanofluidic are explored by non-equilibrium multiscale …