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 …
Probing the state of hydrogen in at mantle conditions with machine learning potential
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 …
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
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 …
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 …
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
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 …
Solids that are also liquids: elastic tensors of superionic materials
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 …
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
Amphoteric polymerhave attracted immense research interest in hydraulic fracturing.
However, current fracturing fluids prepared using conventional suspensions have poor …
However, current fracturing fluids prepared using conventional suspensions have poor …
High throughput sampling of phase space with deep learning potentials: -AlOOH at geophysical conditions
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 …
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 …
characteristics for methane nanofluidic are explored by non-equilibrium multiscale …