相关论文: Pronounced structural crossover in supercritical w…

The interplay between the structure and dynamics of partially confined Lennard Jones (LJ) fluids, deep into the supercritical phase, is studied over a wide range of densities in the context of the Frenkel line (FL), which separates rigid…

We investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system…

Using molecular dynamics simulations, we study a liquid model which consists of particles interacting via a spherically-symmetric two-scale Jagla ramp potential with both repulsive and attractive ramps. The Jagla potential displays…

Temperature-driven polyamorphism has been reported in various supercooled liquids and glasses. The dynamical and structural routes followed by the system during such crossovers are however not universal and appear to be related to intrinsic…

Recently, we have proposed a new dynamic line on the phase diagram in the supercritical region. Crossing this line corresponds to the radical changes of the fluid properties. Here, we focus on the dynamics of model Lennard-Jones and…

Mirroring their role in electrical and optical physics, two-dimensional crystals are emerging as novel platforms for fluid separations and water desalination, which are hydrodynamic processes that occur in nanoscale environments. For…

While the water molecule is simple, its condensed phase liquid behavior is so complex that no consensus description has emerged despite three centuries of effort. Here we identify features of its behavior that are the most peculiar, hence…

We review recent developments in structural-dynamical phase transitions in trajectory space. An open question is how the dynamic facilitation theory of the glass transition may be reconciled with thermodynamic theories that posit a…

This paper extends our earlier studies of free energy functions of density and crystalline order parameters for models of supercooled water, which allows us to examine the possibility of two distinct metastable liquid phases [J. Chem. Phys.…

Mean square displacements of hydrogen atoms in glass-forming materials and proteins, as reported by incoherent elastic neutron scattering, show kinks in their temperature dependence. This crossover, known as the dynamical transition,…

Here I show that experimental and simulation data on liquid water using vibrational (infrared and Raman) and X-ray (absorption and emission) spectroscopies, as well as recent data from X-ray scattering, are fully consistent with a two-state…

Thin layers of water on biomolecular and other nanostructured surfaces can be supercooled to temperatures not accessible with bulk water. Chen et al. [PNAS 103, 9012 (2006)] suggested that anomalies near 220 K observed by quasi-elastic…

We describe a numerical method for simulating stochastic fluid dynamics near a critical point in the Ising universality class. This theory is known as model H, and is expected to govern the non-equilibrium dynamics of Quantum Chromodynamics…

Glycerol acts as a natural cryoprotectant by depressing the temperature of ice nucleation and slowing down the dynamics of water mixtures. In this work we characterize dynamics -- diffusion, viscosity, and hydrogen-bond dynamics -- as well…

Molecular dynamics simulations have been performed on pure liquid water, aqueous solutions of sodium chloride, and polymer solutions exposed to a strong external electric field with the goal to gain molecular insight into the structural…

Despite the technological importance of supercritical fluids, controversy remains about the details of their microscopic dynamics. In this work, we study four supercritical fluid systems -- water, Si, Te, and Lennard-Jones fluid --…

A growing body of theoretical and experimental evidence strongly supports the existence of a second liquid-liquid critical point (LLCP) in deeply supercooled water leading to the co-existence of two phases: a high-and low-density liquid…

The existence of a first-order phase transition between a low-density liquid (LDL) and a high-density liquid (HDL) forms of supercooled water has been a central and highly debated issue of physics and chemistry in the last three decades. We…

We report results of molecular dynamics simulations of liquid water at the temperature T=277 K for a range of high pressure. One aim of the study was to test the model Amoeba potential for description of equilibrium structural properties…

This work proposes a classification algorithm based on the radical Voronoi tessellation to define the Widom delta, supercritical gas-liquid coexistence region, of polyatomic molecules. In specific, we use a weighted mean-field…