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 …

Surface premelting of water ice

B Slater, A Michaelides - Nature Reviews Chemistry, 2019 - nature.com
Frozen water has a quasi-liquid layer at its surface that exists even well below the bulk
melting temperature; the formation of this layer is termed premelting. The nature of the …

Metastable liquid–liquid transition in a molecular model of water

JC Palmer, F Martelli, Y Liu, R Car… - Nature, 2014 - nature.com
Liquid water's isothermal compressibility and isobaric heat capacity, and the magnitude of its
thermal expansion coefficient, increase sharply on cooling below the equilibrium freezing …

Structural transformation in supercooled water controls the crystallization rate of ice

EB Moore, V Molinero - Nature, 2011 - nature.com
One of water's unsolved puzzles is the question of what determines the lowest temperature
to which it can be cooled before freezing to ice. The supercooled liquid has been probed …

Tracking cubic ice at molecular resolution

X Huang, L Wang, K Liu, L Liao, H Sun, J Wang, X Tian… - Nature, 2023 - nature.com
Ice is present everywhere on Earth and has an essential role in several areas, such as cloud
physics, climate change and cryopreservation. The role of ice is determined by its formation …

Homogeneous ice nucleation at moderate supercooling from molecular simulation

E Sanz, C Vega, JR Espinosa… - Journal of the …, 2013 - ACS Publications
Among all of the freezing transitions, that of water into ice is probably the most relevant to
biology, physics, geology, or atmospheric science. In this work, we investigate …

Amorphous precursors in the nucleation of clathrate hydrates

LC Jacobson, W Hujo, V Molinero - Journal of the American …, 2010 - ACS Publications
The nucleation and growth of clathrate hydrates of a hydrophobic guest comparable to
methane or carbon dioxide are studied by molecular dynamics simulations of two-phase …

Heterogeneous nucleation of ice on carbon surfaces

L Lupi, A Hudait, V Molinero - Journal of the American Chemical …, 2014 - ACS Publications
Atmospheric aerosols can promote the heterogeneous nucleation of ice, impacting the
radiative properties of clouds and Earth's climate. The experimental investigation of …

The many faces of heterogeneous ice nucleation: Interplay between surface morphology and hydrophobicity

M Fitzner, GC Sosso, SJ Cox… - Journal of the American …, 2015 - ACS Publications
What makes a material a good ice nucleating agent? Despite the importance of
heterogeneous ice nucleation to a variety of fields, from cloud science to microbiology, major …

Identification of clathrate hydrates, hexagonal ice, cubic ice, and liquid water in simulations: The CHILL+ algorithm

AH Nguyen, V Molinero - The Journal of Physical Chemistry B, 2015 - ACS Publications
Clathrate hydrates and ice I are the most abundant crystals of water. The study of their
nucleation, growth, and decomposition using molecular simulations requires an accurate …