Recent advances in describing and driving crystal nucleation using machine learning and artificial intelligence
ER Beyerle, Z Zou, P Tiwary - Current Opinion in Solid State and Materials …, 2023 - Elsevier
With the advent of faster computer processors and especially graphics processing units
(GPUs) over the last few decades, the use of data-intensive machine learning (ML) and …
(GPUs) over the last few decades, the use of data-intensive machine learning (ML) and …
Medium-density amorphous ice unveils shear rate as a new dimension in water's phase diagram
Recent experiments revealed a new amorphous ice phase, medium-density amorphous ice
(MDA), formed by ball-milling ice Ih at 77 K [Rosu-Finsen et al., Science 379, 474–478 …
(MDA), formed by ball-milling ice Ih at 77 K [Rosu-Finsen et al., Science 379, 474–478 …
A continuum of amorphous ices between low-density and high-density amorphous ice
Amorphous ices are usually classified as belonging to low-density or high-density
amorphous ice (LDA and HDA) with densities ρ LDA≈ 0.94 g/cm3 and ρ HDA≈ 1.15− 1.17 …
amorphous ice (LDA and HDA) with densities ρ LDA≈ 0.94 g/cm3 and ρ HDA≈ 1.15− 1.17 …
Liquid–liquid transition and ice crystallization in a machine-learned coarse-grained water model
Mounting experimental evidence supports the existence of a liquid–liquid transition (LLT) in
high-pressure supercooled water. However, fast crystallization of supercooled water has …
high-pressure supercooled water. However, fast crystallization of supercooled water has …
Potential energy landscape formalism for quantum molecular liquids
The potential energy landscape (PEL) formalism is a powerful tool within statistical
mechanics to study the thermodynamic properties of classical low-temperature liquids and …
mechanics to study the thermodynamic properties of classical low-temperature liquids and …
Potential energy landscape of a coarse grained model for water: ML-BOP
A Neophytou, F Sciortino - The Journal of Chemical Physics, 2024 - pubs.aip.org
We quantify the statistical properties of the potential energy landscape for a recently
proposed machine learning coarse grained model for water, machine learning-bond-order …
proposed machine learning coarse grained model for water, machine learning-bond-order …
Microscopic pathways of transition from low-density to high-density amorphous phase of water
In recent years, much attention has been devoted to understanding the pathways of phase
transition between two equilibrium condensed phases (such as liquids and solids) …
transition between two equilibrium condensed phases (such as liquids and solids) …
Nuclear quantum effects on glassy water under pressure: Vitrification and pressure-induced transformations
We perform classical molecular dynamics (MD) and path-integral MD (PIMD) simulations of
H 2 O and D 2 O using the q-TIP4P/F model over a wide range of temperatures and …
H 2 O and D 2 O using the q-TIP4P/F model over a wide range of temperatures and …
Liquid-liquid transition in a machine-learned coarse grained water model
Mounting experimental evidence supports the existence of a liquid-liquid transition (LLT) in
high-pressure supercooled water. However, fast crystallization of supercooled water …
high-pressure supercooled water. However, fast crystallization of supercooled water …
Can a coarse-grained water model capture the key physical features of the hydrophobic effect?
Coarse-grained (CG) molecular dynamics can be a powerful method for probing complex
processes. However, most CG force fields use pairwise nonbonded interaction potentials …
processes. However, most CG force fields use pairwise nonbonded interaction potentials …