Water at interfaces

O Björneholm, MH Hansen, A Hodgson… - Chemical …, 2016 - ACS Publications
The interfaces of neat water and aqueous solutions play a prominent role in many
technological processes and in the environment. Examples of aqueous interfaces are …

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 …

Role of stacking disorder in ice nucleation

L Lupi, A Hudait, B Peters, M Grünwald… - Nature, 2017 - nature.com
The freezing of water affects the processes that determine Earth's climate. Therefore,
accurate weather and climate forecasts hinge on good predictions of ice nucleation rates …

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 …

Ice nucleation efficiency of hydroxylated organic surfaces is controlled by their structural fluctuations and mismatch to ice

Y Qiu, N Odendahl, A Hudait, R Mason… - Journal of the …, 2017 - ACS Publications
Heterogeneous nucleation of ice induced by organic materials is of fundamental importance
for climate, biology, and industry. Among organic ice-nucleating surfaces, monolayers of …

A generalized deep learning approach for local structure identification in molecular simulations

RS DeFever, C Targonski, SW Hall, MC Smith… - Chemical …, 2019 - pubs.rsc.org
Identifying local structure in molecular simulations is of utmost importance. The most
common existing approach to identify local structure is to calculate some geometrical …

Local ice-like structure at the liquid water surface

NL Odendahl, PL Geissler - Journal of the American Chemical …, 2022 - ACS Publications
Experiments and computer simulations have established that liquid water's surfaces can
deviate in important ways from familiar bulk behavior. Even in the simplest case of an air …

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 …

Free energy contributions and structural characterization of stacking disordered ices

A Hudait, S Qiu, L Lupi, V Molinero - Physical Chemistry Chemical …, 2016 - pubs.rsc.org
Crystallization of ice from deeply supercooled water and amorphous ices–a process of
fundamental importance in the atmosphere, interstellar space, and cryobiology–results in …

Ice–water interfacial free energy for the TIP4P, TIP4P/2005, TIP4P/ice, and mW models as obtained from the mold integration technique

JR Espinosa, C Vega, E Sanz - The Journal of Physical Chemistry …, 2016 - ACS Publications
The freezing of water is greatly influenced by the ice–water interfacial free energy. Yet, no
consistent experimental measures of this thermodynamic parameter can be found. In this …