Crystal nucleation in liquids: Open questions and future challenges in molecular dynamics simulations

GC Sosso, J Chen, SJ Cox, M Fitzner… - Chemical …, 2016 - ACS Publications
The nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing
an important role in areas such as climate change and the production of drugs. As the early …

How water's properties are encoded in its molecular structure and energies

E Brini, CJ Fennell, M Fernandez-Serra… - Chemical …, 2017 - ACS Publications
How are water's material properties encoded within the structure of the water molecule? This
is pertinent to understanding Earth's living systems, its materials, its geochemistry and …

Experimental observation of the liquid-liquid transition in bulk supercooled water under pressure

KH Kim, K Amann-Winkel, N Giovambattista, A Späh… - Science, 2020 - science.org
We prepared bulk samples of supercooled liquid water under pressure by isochoric heating
of high-density amorphous ice to temperatures of 205±10 kelvin, using an infrared …

Probing the critical nucleus size for ice formation with graphene oxide nanosheets

G Bai, D Gao, Z Liu, X Zhou, J Wang - Nature, 2019 - nature.com
Water freezing is ubiquitous and affects areas as diverse as climate, the chemical industry,
cryobiology and materials science. Ice nucleation is the controlling step in water freezing …

Second critical point in two realistic models of water

PG Debenedetti, F Sciortino, GH Zerze - Science, 2020 - science.org
The hypothesis that water has a second critical point at deeply supercooled conditions was
formulated to provide a thermodynamically consistent interpretation of numerous …

Signatures of a liquid–liquid transition in an ab initio deep neural network model for water

TE Gartner III, L Zhang, PM Piaggi… - Proceedings of the …, 2020 - National Acad Sciences
The possible existence of a metastable liquid–liquid transition (LLT) and a corresponding
liquid–liquid critical point (LLCP) in supercooled liquid water remains a topic of much …

Maxima in the thermodynamic response and correlation functions of deeply supercooled water

KH Kim, A Späh, H Pathak, F Perakis, D Mariedahl… - Science, 2017 - science.org
Femtosecond x-ray laser pulses were used to probe micrometer-sized water droplets that
were cooled down to 227 kelvin in vacuum. Isothermal compressibility and correlation length …

The structural origin of anomalous properties of liquid water

A Nilsson, LGM Pettersson - Nature communications, 2015 - nature.com
Water is unique in its number of unusual, often called anomalous, properties. When hot it is
a normal simple liquid; however, close to ambient temperatures properties, such as the …

How van der Waals interactions determine the unique properties of water

T Morawietz, A Singraber… - Proceedings of the …, 2016 - National Acad Sciences
Whereas the interactions between water molecules are dominated by strongly directional
hydrogen bonds (HBs), it was recently proposed that relatively weak, isotropic van der …

Liquid-liquid transition in water from first principles

TE Gartner III, PM Piaggi, R Car, AZ Panagiotopoulos… - Physical review …, 2022 - APS
A long-standing question in water research is the possibility that supercooled liquid water
can undergo a liquid-liquid phase transition (LLT) into high-and low-density liquids. We …