Related papers: Liquid-liquid transition in water from first princ…
Water can be transitioned to an enhanced heat-conducting phase by supercooling only the water at the bottom of a container. The temperature gradient across the 4 cm in the center of an 8 cm long column of water with a 397 mW heat source at…
We theoretically investigate the nucleation of liquid droplets from vapor in the presence of a charged spherical particle. Due to field gradients, sufficiently close to the critical point of the vapor--gas system, the charge destabilizes…
In this work we study and contrast implicit solvation models against explicit atomistic, quantum mechanical models in the description of the band alignment of semiconductors in aqueous environment, using simulations based on density…
There are at least three fundamental states of matter, depending upon temperature and pressure: gas, liquid, and solid (crystal). These states are separated by first-order phase transitions between them. In both gas and liquid phases the…
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 Bell-Lavis model for liquid water is investigated through numerical simulations. The lattice-gas model on a triangular lattice presents orientational states and is known to present a highly bonded low density phase and a loosely bonded…
Liquid structure at solid-liquid interfaces is critical for many natural and engineered processes ranging from biological signal transduction to electrochemical energy conversion. Advanced experimental and computational methods have…
Liquid water is one of the most studied substances, yet many of its properties are difficult to rationalize. The uniqueness of water is rooted in the dynamic network of hydrogen-bonded molecules with relaxation time constants of about one…
We use extensive computer simulations to probe local thermodynamic equilibrium (LTE) in a quintessential model fluid, the two-dimensional hard-disks system. We show that macroscopic LTE is a property much stronger than previously…
Characterization of phases of soft matter systems is a challenge faced in many physicochemical problems. For polymorphic fluids it is an even greater challenge. Specifically, glass forming fluids, as water, can have, besides solid…
We introduce a scheme based on machine learning and deep neural networks to model the environmental dependence of the electronic polarizability in insulating materials. Application to liquid water shows that training the network with a…
Clarifying the factors that control the contact angle of a liquid on a solid substrate is a long-standing scientific problem pertinent across physics, chemistry and materials science. Progress has been hampered by the lack of a…
One-dimensional (1D) systems and models provide a versatile platform for emergent phenomena induced by strong electron correlation. In this work, we extend the newly developed real space neural network quantum Monte Carlo methods to study…
We report recent progress on the test of mode coupling theory for molecular liquids (MMCT) for molecules of arbitrary shape. The MMCT equations in the long time limit are solved for supercooled water including all molecular degrees of…
The light scattering spectra of molecular liquids are derived within a generalized hydrodynamics. The wave vector and scattering angle dependences are given in the most general case and the change of the spectral features from liquid to…
The optical spectrum of liquid water is analyzed by subsystem time-dependent density functional theory. We provide simple explanations for several important (and so far elusive) features. Due to the disordered environment surrounding each…
The pattern of isentropes in the vicinity of a first-order phase transition is proposed as a key for a sub-classification. While the confinement--deconfinement transition, conjectured to set in beyond a critical end point in the QCD phase…
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…
The microscopic description of the local structure of water remains an open challenge. Here, we adopt an agnostic approach to understanding water's hydrogen bond network using data harvested from molecular dynamics simulations of an…
Liquid polymorphism is an intriguing phenomenon which has been found in a few single-component systems, the most famous being water. By supercooling liquid Te to more than 130 K below its melting point and performing simultaneous…