Related papers: Homogeneous nucleation of phase transformations in…
The classic Kob-Andersen (KA) binary Lennard-Jones mixtures which are designed to prevent crystallization has been extensively studied in simulation of slow dynamics. Although crystallization can occur if a liquid system is cooled slowly,…
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic…
Due to high viscosity, glassy systems evolve slowly to the ordered state. Results of molecular dynamics simulation reveal that the structural ordering in glasses becomes observable over "experimental" (finite) time-scale for the range of…
Thermalization is the dynamical process by which a many-body system evolves toward a thermal equilibrium state that maximizes its entropy. In certain cases, however, the establishment of thermal equilibrium is significantly slowed down and…
We report a computer simulation study of the glass transition for water. To mimic the difference between standard and hyperquenched glass, we generate glassy configurations with different cooling rates and calculate the $T$ dependence of…
We use computationally simple neutral pseudo-atom (`average atom') one-center density functional theory (DFT) and standard N-center DFT-Molecular Dynamics simulations to elucidate liquid-liquid phase transitions (LPTs) in supercooled liquid…
Most ice in nature forms thanks to impurities which boost the exceedingly low nucleation rate of pure supercooled water. However, the microscopic details of ice nucleation on these substances remain largely unknown. Here, we have unraveled…
In this work, we evaluate by means of computer simulations the rate for ice homogeneous nucleation for several water models such as TIP4P, TIP4P/2005,TIP4P/ICE, and mW (following the same procedure as in Sanz et al. [J. Am. Chem. Soc.135,…
We apply microcanonical ensemble considerations to suggest that, whenever it may thermalize, a general disorder-free many-body Hamiltonian of a typical atomic system has solid-like eigenstates at low energies and fluid-type (and gaseous,…
In this study, using direct digital and infrared imaging techniques, the freezing of up to three simultaneous THF hydrate droplets was investigated for the first time. Nucleation was initiated at the aqueous solution-air interface. Two…
We investigate superfluid phase transitions of asymmetric nuclear matter at finite temperature ($T$) and density ($\rho$) with a low proton fraction ($Y_{\rm p} \le 0.2$) which is relevant to the inner crust and outer core of neutron stars.…
The magnetic and structural transformations in the nickel crystal within the temperature range 470 < T< 631 K is studied on the basis of general phenomenological theory of spin-orbit phase transitions. A new phase transition at Tls \approx…
We present in this letter a model of glass formation using energy barriers and a crystal nucleation process. We then analyze the corresponding dynamical equation in the vicinity of the stationary solutions. The occurence of a pure amorphous…
We study the statistical mechanics of supercooled liquids when the system evolves at a temperature $T$ with a field $\epsilon$ linearly coupled to its overlap with a reference configuration of the same liquid sampled at a temperature $T_0$.…
All liquids in nature can be supercooled to form a glass. Surprisingly, although this phenomenon has been employed for millennia, it still remains ill-understood. Perhaps the most puzzling feature of supercooled liquids is the dramatic…
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…
Crystallization of supersaturated liquids usually starts by heterogeneous nucleation. Mounting evidence shows that even homogeneous nucleation in simple liquids takes place in two steps; first a dense amorphous precursor forms, and the…
We investigate whether an interpretation of water's thermodynamics [Science, 319, 582 (2008)] by using analogy with the binary metal alloys lambda-type ordering transition or buckminsterfullerene's orientational-ordering transition has…
A simple monatomic system in two dimensions with a double-well interaction potential is investigated in a wide range of temperature by molecular dynamics simulation. The system is melted and equilibrated well above the melting temperature,…
To support a new interpretation of the origin of the dynamic heterogeneity observed pervasively in fragile liquids as they approach their glass transition temperatures Tg, we demonstrate that the introduction of ~2 nm structural…