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 …

Advances in computational studies of the liquid–liquid transition in water and water-like models

JC Palmer, PH Poole, F Sciortino… - Chemical …, 2018 - ACS Publications
There has been uninterrupted interest in supercooled water ever since the pioneering
experiments of Speedy and Angell revealed sharp increases in this substance's response …

Thermodynamically driven assemblies and liquid–liquid phase separations in biology

H Falahati, A Haji-Akbari - Soft matter, 2019 - pubs.rsc.org
The sustenance of life depends on the high degree of organization that prevails through
different levels of living organisms, from subcellular structures such as biomolecular …

[HTML][HTML] Studying rare events using forward-flux sampling: Recent breakthroughs and future outlook

S Hussain, A Haji-Akbari - The Journal of Chemical Physics, 2020 - pubs.aip.org
Rare events are processes that occur upon the emergence of unlikely fluctuations. Unlike
what their name suggests, rare events are fairly ubiquitous in nature, as the occurrence of …

Microscopic mechanism and kinetics of ice formation at complex interfaces: Zooming in on kaolinite

GC Sosso, T Li, D Donadio, GA Tribello… - The journal of …, 2016 - ACS Publications
Most ice in nature forms because of impurities which boost the exceedingly low nucleation
rate of pure supercooled water. However, the microscopic details of ice nucleation on these …

Thermodynamic origin of surface melting on ice crystals

K Murata, H Asakawa, K Nagashima… - Proceedings of the …, 2016 - National Acad Sciences
Since the pioneering prediction of surface melting by Michael Faraday, it has been widely
accepted that thin water layers, called quasi-liquid layers (QLLs), homogeneously and …

Glass forming ability in systems with competing orderings

J Russo, F Romano, H Tanaka - Physical Review X, 2018 - APS
Some liquids, if cooled rapidly enough to avoid crystallization, can be frozen into a
nonergodic glassy state. The tendency for a material to form a glass when quenched is …

Surface-induced water crystallisation driven by precursors formed in negative pressure regions

G Sun, H Tanaka - Nature Communications, 2024 - nature.com
Ice nucleation is a crucial process in nature and industries; however, the role of the free
surface of water in this process remains unclear. To address this, we investigate the …

[HTML][HTML] Ice formation on kaolinite: Insights from molecular dynamics simulations

GC Sosso, GA Tribello, A Zen, P Pedevilla… - The Journal of …, 2016 - pubs.aip.org
The formation of ice affects many aspects of our everyday life as well as important
technologies such as cryotherapy and cryopreservation. Foreign substances almost always …

[HTML][HTML] Forward flux sampling calculation of homogeneous nucleation rates from aqueous NaCl solutions

H Jiang, A Haji-Akbari, PG Debenedetti… - The Journal of …, 2018 - pubs.aip.org
We used molecular dynamics simulations and the path sampling technique known as
forward flux sampling to study homogeneous nucleation of NaCl crystals from …