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 …
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 …
melting temperature; the formation of this layer is termed premelting. The nature of the …
Role of stacking disorder in ice nucleation
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 …
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 …
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
Heterogeneous nucleation of ice induced by organic materials is of fundamental importance
for climate, biology, and industry. Among organic ice-nucleating surfaces, monolayers of …
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 …
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 …
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 …
accepted that thin water layers, called quasi-liquid layers (QLLs), homogeneously and …
Free energy contributions and structural characterization of stacking disordered ices
Crystallization of ice from deeply supercooled water and amorphous ices–a process of
fundamental importance in the atmosphere, interstellar space, and cryobiology–results in …
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
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 …
consistent experimental measures of this thermodynamic parameter can be found. In this …