Related papers: The Putative Liquid-Liquid Transition is a Liquid-…
An electronically coarse-grained model for water reveals a persistent vestige of the liquid-gas transition deep into the supercritical region. A crossover in the density dependence of the molecular dipole arises from the onset of…
Using an activation mechanism reproducing facilitation, a dynamic phase transition triggered by a few active molecules was recently found in a supercooled model liquid. Prompted by this finding we investigate the presence of a similar…
We reconsider model II of [J. Chem. Phys. 1968, 49, 1778--1783], a two-dimensional lattice-gas system featuring a crystalline phase and two distinct fluid phases (liquid and vapor). In this system, a particle prevents other particles from…
Many-body interactions can play a relevant role in water properties. Here we study by Monte Carlo simulations a coarse-grained model for bulk water that includes many-body interactions associated to water cooperativity. The model is…
Glass formers exhibit a viscoelastic behavior: at the laboratory timescale, they behave like (glassy) solids at low temperatures, and like liquids at high temperatures. Based on this observation, elastic models relate the long time…
We investigate the relaxation mechanism of a supercooled tetrahedral liquid at its limit of stability using isothermal isobaric ($NPT$) Monte Carlo (MC) simulations. In similarity with systems which are far from equilibrium but near the…
Tackling the low-temperature fate of supercooled liquids is challenging due to the immense timescales involved, which prevent equilibration and lead to the operational glass transition. Relating glassy behaviour to an underlying,…
Melt supercooling leads to glass formation. Liquid-to-liquid phase transitions are observed depending on thermal paths. Viscosity, density and surface tension thermal dependences measured at heating and subsequent cooling show hysteresis…
Aqueous solutions of LiCl are probably the most studied electrolyte solutions related to the complexity of liquid water at low temperatures. Despite the large amount of available experimental data hardly any computational studies were…
In conventional fluid mechanics, the chemical composition and thermodynamic state of a fluid-solid interface are not considered when establishing velocity-field boundary conditions. As a consequence, fluid simulations are usually not able…
Liquid water exhibits anomalous behavior in the supercooled region. A popular hypothesis to explain supercooled water's anomalies is the existence of a metastable liquid-liquid transition terminating at a critical point. The hypothesized…
We study a two-dimensional fluid of particles interacting through a spherically-symmetric and marginally soft two-body repulsion. This model can exist in three different crystal phases, one of them with square symmetry and the other two…
We study phase behaviour of a model fluid confined between two unlike parallel walls in the presence of long range (dispersion) forces. Predictions obtained from macroscopic (geometric) and mesoscopic arguments are compared with numerical…
The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the…
We use molecular dynamics simulations in two dimensions to investigate the possibility that a core-softened potential can reproduce static and dynamic anomalies found experimentally in liquid water: (i) the increase in specific volume upon…
Pair potentials that are bounded at the origin provide an accurate description of the effective interaction for many systems of dissolved soft macromolecules (e.g., flexible dendrimers). Using numerical free-energy calculations, we…
Deeply supercooled water exhibits complex dynamics with large density fluctuations, ice coarsening and characteristic time scales extending from picoseconds to milliseconds. Here, we discuss implications of these time scales as they pertain…
Phase separation of binary fluids quenched by contact with cold external walls is considered. Navier-Stokes, convection-diffusion, and energy equations are solved by lattice Boltzmann method coupled with finite-difference schemes. At high…
This article presents a phenomenological dynamic phase transition theory -- modeling and analysis -- for superfluids. As we know, although the time-dependent Ginzburg-Landau model has been successfully used in superconductivity, and the…
We combine the swap Monte Carlo algorithm to long multi-CPU molecular dynamics simulations to analyse the equilibrium relaxation dynamics of model supercooled liquids over a time window covering ten orders of magnitude for temperatures down…