Related papers: A geometric model for cold water and liquid-liquid…
A model based on the existence of two different competing local structures in water is described. It is shown that it can explain the transition between fragile and strong behavior that supercooled water has around 220 K. The high…
The energy landscape approach has been useful to help understand the dynamic properties of supercooled liquids and the connection between these properties and thermodynamics. The analysis in numerical models of the inherent structure (IS)…
We simulate high-pressure hydrogen in its liquid phase close to molecular dissociation using a machine-learned interatomic potential. The model is trained with density functional theory (DFT) forces and energies, with the…
We examine the behavior of the diffusion coefficient of the ST2 model of water over a broad region of the phase diagram via molecular dynamics simulations. The ST2 model has an accessible liquid-liquid transition between low-density and…
We study a model for water with a tunable intra-molecular interaction $J_\sigma$, using mean field theory and off-lattice Monte Carlo simulations. For all $J_\sigma\geq 0$, the model displays a temperature of maximum density.For a finite…
We introduce an exactly solvable statistical-mechanical model of the hydration of non-polar compounds, based on grouping water molecules in clusters where hydrogen bonds and isotropic interactions occur; interactions between clusters are…
Hydrogen bonding plays a crucial role in biology and technology, yet it remains poorly understood and quantified despite its fundamental importance. Traditional models, which describe hydrogen bonds as electrostatic interactions between…
We present a numerical study of the statistical properties of the potential energy landscape of a simple model for strong network-forming liquids. The model is a system of spherical particles interacting through a square well potential,…
In the paper the behavior of density (or specific volume), the heat of evaporation and entropy per molecule for normal and heavy water on their coexistence curves is discussed. The special attention is paid on the physical nature of the…
We present mode-coupling equations for the description of the slow dynamics observed in supercooled molecular liquids close to the glass transition. The mode-coupling theory (MCT) originally formulated to study the slow relaxation in simple…
Hydrogen exhibits unusual behaviors at megabar pressures, with consequences for planetary science, condensed matter physics and materials science. Experiments at such extreme conditions are challenging, often resulting in hard-to-interpret…
We study a highly supercooled two-dimensional fluid mixture via molecular dynamics simulation. We follow bond breakage events among particle pairs, which occur on the scale of the $\alpha$ relaxation time $\tau_{\alpha}$. Large scale…
We provide a consistent statistical-mechanical treatment for describing the thermodynamics and the structure of fluids embedded in the hyperbolic plane. In particular, we derive a generalization of the virial equation relating the bulk…
We study, by Monte Carlo simulations, a coarse-grained model of a water monolayer between hydrophobic walls at partial hydration, with a wall-to-wall distance of about 0.5 nm. We analyze how the diffusion constant parallel to the walls,…
Understanding water behaviour on 2D materials is crucial for sensing, microfluidics, and tribology. While water/graphene interactions are well studied, water on hexagonal boron nitride (h-BN) remains largely unexplored. Despite structural…
In the last decades several hydrogen-bond definitions were proposed by classical computer simulations. Aiming at validating their self-consistency on a wide range of conditions, here we present a comparative study of six among the most…
The structure of liquid water in the proximity of an interface can deviate significantly from that of bulk water, with surface-induced structural perturbations typically converging to bulk values at about ~1 nm from the interface. While…
We study simple lattice systems to demonstrate the influence of interpenetrating bond networks on phase behavior. We promote interpenetration by using a Hamiltonian with a weakly repulsive interaction with nearest neighbors and an…
The movement of the triple contact line plays a crucial role in many applications such as ink-jet printing, liquid coating and drainage (imbibition) in porous media. To design accurate computational tools for these applications, predictive…
Water is an unique material with a long list of thermodynamic, dynamic and structural anomalies, which are usually attributed to the competition between two characteristic length scales in the intermolecular interaction. It has been argued…