Related papers: Liquid-liquid transition in water from first princ…
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…
A canonical ensemble model is used to describe a caloric curve of nuclear liquid-gas phase transition. Allowing a discontinuity in the freeze out density from one spinodal density to another for a given initial temperature, the nuclear…
Of the three basic states of matter, liquid is perhaps the most complex. While its flow properties are described by fluid mechanics, its thermodynamic properties are often neglected, and for many years it was widely believed that a general…
Strongly interacting, dynamically disordered and with no small parameter, liquids took a theoretical status between gases and solids. We review different approaches to liquids and propose that liquids do not need classifying in terms of…
Linearly-sloped or `ramp' potentials belong to a class of core-softened models which possess a liquid-liquid critical point (LLCP) in addition to the usual liquid-gas critical point. Furthermore they exhibit thermodynamic anomalies in the…
Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…
Supercooling of water can be easily studied with a simple apparatus suitable for the student laboratory. We describe such an apparatus and its capabilities. The parameters influencing supercooling include the initial temperature of the…
In equilibrium and supercooled liquids, polymorphism is manifested by thermodynamic regions defined in the phase diagram, which are predominantly of different short- and medium-range order (local structure). It is found that on the phase…
We have mapped the molecular-atomic transition in liquid hydrogen using first principles molecular dynamics. We predict that a molecular phase with short-range orientational order exists at pressures above 100 GPa. The presence of this…
A survey is presented summarizing the empirical evidence for and interpretations of a first-order liquid-gas phase transition in nuclear matter. Earlier developments and the present state of knowledge about the extraction of the critical…
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…
The application of newly developed first-principle modeling techniques to liquid water deepens our understanding of the microscopic origins of its unusual macroscopic properties and behaviour. Here, we review two novel ab initio…
We studied dielectric properties of nano-sized liquid water samples confined in polymerized silicates MCM-41 characterized by the porous sizes \sim 3-10nm. We report the direct measurements of the dielectric constant by the dielectric…
In this communication we demonstrate the existence of a first-order prewetting transition of a supracritical model polymer solution adjacent to an attractive surface. The model fluid we use mimics (qualitatively) an aqueous polyethylene…
The anomalous properties of water in the supercooled state are numerous and well-known. Particularly striking are the strong changes in dynamic properties that appear to display divergences at temperatures close to -- but beyond -- the…
Motivated by the very low diffusivity recently found in ab initio simulations of liquid water, we have studied its dependence with temperature, system size, and duration of the simulations. We use ab initio molecular dynamics (AIMD),…
We study the solid-liquid transition of a model of pancake vortices in laminar superconductors using a density functional theory of freezing. The physical properties of the system along the melting line are discussed in detail. We show that…
Simulating liquid water to an accuracy that matches its wealth of available experimental data requires both precise electronic structure methods and reliable sampling of nuclear (quantum) motion. This is challenging because applying the…
We present mode-coupling theory (MCT) results for densely packed hard-sphere fluids confined between two parallel walls and compare them quantitatively to computer simulations. The numerical solution of MCT is calculated for the first time…
The liquid-liquid critical point scenario of water hypothesizes the existence of two metastable liquid phases---low-density liquid (LDL) and high-density liquid (HDL)---deep within the supercooled region. The hypothesis originates from…