Related papers: Microsecond long atomistic simulation of supercool…
We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
We examine five different popular rigid water models (SPC, SPCE, TIP3P, TIP4P and TIP5P) using MD simulations in order to investigate the hydrophobic hydration and interaction of apolar Lennard-Jones solutes as a function of temperature in…
In this review we focus on the determination of phase diagrams by computer simulation with particular attention to the fluid-solid and solid-solid equilibria. The calculation of the free energy of solid phases using the Einstein crystal and…
A recent experiment [K. H. Kim, et al., Science 370, 978 (2020)] showed that it may be possible to detect a liquid-liquid phase transition (LLPT) in supercooled water by subjecting high density amorphous ice (HDA) to ultrafast heating,…
One of the most promising frameworks for understanding the anomalies of cold and especially supercooled water is that of two-structure thermodynamics, in which water is viewed as a non-ideal mixture of two interconvertible local structures.…
We compare two distincts models of evaporative cooling of a magnetically guided atomic beam: a continuous one, consisting in approximating the atomic distribution function by a truncated equilibrium distribution, and a discrete-step one, in…
We use computer simulations to investigate the effect of salt on homogeneous ice nucleation. The melting point of the employed solution model was obtained both by direct coexistence simulations and by thermodynamic integration from previous…
Using a general model for the equilibrium dynamics of supercooled liquids, I compute from molecular properties the emergent length and time scales that govern the nonequilibrium relaxation behavior of amorphous ice prepared by rapid…
Water exhibits many unique properties compared to other liquids, with some of these explained and others remaining enigmatic. Among them, it was proposed and extensively debated that hot water would freeze faster than cold water. Numerous…
We report the first observation of homogeneous crystallization in simulated high-dimensional ($d > 3$) liquids that follow physically realistic dynamics and have system sizes that are large enough to eliminate the possibility that…
In this paper, we discuss theoretically the behavior of the four point nonlinear susceptibility and its associated correlation length for supercooled liquids close to the Mode Coupling instability temperature $T_c$. We work in the…
We present a local order parameter based on the standard Steinhardt-Ten Wolde approach that is capable both of tracking and of driving homogeneous ice nucleation in simulations of all-atom models of water. We demonstrate that it is capable…
In the last decades a large effort has been devoted to the study of water confined in hydrophobic geometries at the nanoscale (tubes, slit pores), because of the multiple technological applications of such systems, ranging from drugs…
In the supercooled regime at elevated pressure two forms of liquid water, high-density (HDL) and low-density (LDL), have been proposed to be separated by a coexistence line ending at a critical point, but a connection to ambient conditions…
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…
We investigate the nucleation of carbon dioxide (CO$_2$) hydrates from carbon dioxide aqueous solutions by means of molecular dynamics simulations using the TIP4P/Ice and the TraPPE models for water and CO$_2$ respectively. We work at 400…
Water is ubiquitously important but least known. This perspective features the latest finding of two exotic forms of water called quasisolid and supersolid phases due to the cooperativity and disparity of the O:H-O bond in its segmental…
Computational studies of liquid water and its phase transition into vapor have traditionally been performed using classical water models. Here we utilize the Deep Potential methodology -- a machine learning approach -- to study this…
A model for the slow dynamics of the supercooled liquid is formulated in terms of the standard equations of fluctuating nonlinear hydrodynamics (FNH) with the inclusion of an extra diffusive mode for the collective density fluctuations. If…
Despite decades of intense study, the mechanisms underlying the extraordinary dynamics of supercooled liquids as they approach the glass transition remain, at best, mis-characterized, and at worst, misunderstood. A long standing endeavor is…