Related papers: Liquid-liquid transition in water from first princ…
We study the kinetics of crystallization in deeply supercooled liquid silicon employing computer simulations and the Stillinger-Weber three body potential. The free energy barriers to crystallisation are computed using umbrella sampling…
Despite the absence of consensus on a theory of the transition from supercooled liquids to glasses, the experimental observations suggest that a detail-independent theory should exist.
We have applied path integral simulations, in combination with new ab initio based water potentials, to investigate nuclear quantum effects in liquid water. Because direct ab initio path integral simulations are computationally expensive, a…
Liquid-liquid phase separation has emerged as a fundamental mechanism underlying intracellular organization, with evidence for it being reported in numerous different systems. However, there is a growing concern regarding the lack of…
We revisit the long-standing question of whether water molecules dissociate on the Ru(0001) surface through nanosecond-scale path-integral molecular dynamics simulations on a sizable supercell. This is made possible through the development…
We report a new anomaly of water, a minimum in the thermal conductivity in the supercooled region. Our findings are consistent with the presence of a liquid-liquid phase transition in water
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…
We describe a first-order phase transition of a simple system in a process where the volume is kept constant. We show that, unlike what happens when the pressure is constant, (i) the transformation extends over a finite temperature (and…
An experimental proposal to test the existence of a liquid-liquid critical point in water, based on high pressure calorimetric measurements, is presented on this paper. Considering the existence of an intramolecular correlation in the water…
Yagasaki et al. present results from a molecular dynamics trajectory illustrating coarsening of ice, which they interpret as evidence of transient coexistence between two distinct supercooled phases of liquid water. We point out that…
Recent advances in AI and robotics have claimed many incredible results with deep learning, yet no work to date has applied deep learning to the problem of liquid perception and reasoning. In this paper, we apply fully-convolutional deep…
We investigate the structural similarities between liquid water and 53 ices, including 20 knowncrystalline phases. We base such similarity comparison on the local environments that consist of atoms within a certain cutoff radius of a…
In supercooled liquids, at a temperature between the glass transition temperature Tg and the melting point Tm, thermodynamic properties remain continuous, while dynamic behavior exhibits anomalies. The origin of such thermodynamics-dynamic…
Wetting and drying of a rigid substrate by a Lennard-Jones fluid in molecular dynamics simulations is reported. The size of the substrate particles, being smaller than the fluid particles in former simulations, is now taken to be equal to,…
Although well-researched as a prototype Hamiltonian for strongly interacting quantum systems, the Bose-Hubbard model has not so far been explored as a fluid system with waterlike anomalies. In this work we show that this model supports, in…
Machine learning interatomic potentials (MLIPs) are an emerging modeling technique that promises to provide electronic structure theory accuracy for a fraction of its cost, however, the transferability of MLIPs is a largely unknown factor.…
In order to test the Vibration-Transit (V-T) theory of liquid dynamics, ab initio density functional theory (DFT) calculations of thermodynamic properties of Na and Cu are performed and compared with experimental data. The calculations are…
First-principles simulations have played a crucial role in deepening our understanding of the thermodynamic properties of water, and machine learning potentials (MLPs) trained on these first-principles data widen the range of accessible…
A fluid in the NVT ensemble at T less than the critical temperature T_c and rho = N/V somewhat in excess of rho_coex (density of the saturated gas in the gas-liquid transition) is considered. For V->infinity, a macroscopic liquid droplet…
New experiments for water at the surface of proteins at very low temperature display intriguing dynamic behaviors. The extreme conditions of these experiments make it difficult to explore the wide range of thermodynamic state points needed…