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We explore the relationship between a machine-learned structural quantity (softness) and excess entropy in simulations of supercooled liquids. Excess entropy is known to scale well the dynamical properties of liquids, but this…
Groundwater is the largest storage of freshwater resources, which serves as the major inventory for most of the human consumption through agriculture, industrial, and domestic water supply. In the fields of hydrological, some researchers…
The condensational growth of spherical water microdroplets is studied in a laboratory setup and with a mathematical model. In the experiment, droplet clusters are kept in a freely levitated state within an upward-oriented flow of water…
Liquid metals are central to energy-storage and nuclear technologies, yet quantitative knowledge of their thermophysical properties remains limited. While atomistic simulations offer a route to computing liquid properties directly from…
Isotopically layered amorphous solid water films were used to measure the diffusivity of deeply supercooled liquid water near the glass transition. The films, composed of separate layers of oxygen 16 and oxygen 18 labeled water, were grown…
The problem of distance metric learning is mostly considered from the perspective of learning an embedding space, where the distances between pairs of examples are in correspondence with a similarity metric. With the rise and success of…
We explored the composition dependence of a rather comprehensive set of properties of liquid water-ethanol mixtures by using the isobaric-isothermal molecular dynamics computer simulations. The united atom non-polarizable model from the…
In this paper we introduce a three-dimensional version of the Mercedes-Benz model to describe water molecules. In this model van der Waals interactions and hydrogen bonds are given explicitly through a Lennard-Jones potential and a Gaussian…
The dynamics of supercooled liquids slow down and become increasingly heterogeneous as they are cooled. Recently, local structural variables identified using machine learning, such as "softness", have emerged as predictors of local…
Water is the most important liquid in the Universe. At the same time it is the most anomalous liquid. It demonstrates several dozens of anomalies, among which are density anomaly, diffusion anomaly etc. Anomalous behavior of water is a…
Water's unique hydrogen-bonding network and anomalous properties pose significant challenges for accurately modeling its structural, thermodynamic, and transport behavior across varied conditions. Although machine-learned potentials have…
The properties of liquid water are known to change drastically in confined geometries. A most interesting and intriguing phenomenon is that the diffusion of water is found to be strongly enhanced by the proximity of a hydrophobic confining…
We develop a series of molecular dynamics computer simulations of liquid water, performed with a polarizable potential model, to calculate the spinodal line and the curve of maximum density inside the metastable supercooled region. After…
Accurately measuring liquid dynamic viscosity across a wide range of shear rates, from the linear-response to shear-thinning regimes, presents significant experimental challenges due to limitations in resolving high shear rates and…
The model Tip4p/{\epsilon} for water is tested for the presence of thermodynamic and dy- namic anomalies. Molecular dynamic simulations for this model were performed and we show that for this system the density versus temperature at…
The presence of a second critical point in water has been a topic of intense investigation for the last few decades. The molecular origins underlying this phenomenon are typically rationalized in terms of the competition between local…
We develop a graph-based model of the hydrogen bond network in water, with a view towards quantitatively modeling the molecular-level correlational structure of the network. The networks are formed are studied by the constructing the model…
We perform molecular dynamics simulations driven by accurate Quantum Monte Carlo forces on dense liquid hydrogen. Recently it has been reported a complete atomization transition between a mixed-atomic liquid and a completely dissociated…
Liquid water, besides being fundamental for life on Earth, has long fascinated scientists due to several anomalies. Different hypotheses have been put forward to explain these peculiarities. The most accredited one foresees the presence in…
A particle-water discrete element based approach to describe water movement in partially saturated granular media is presented and tested. Water potential is governed by both capillary bridges, dominant at low saturations, and the pressure…