Related papers: Homogeneous ice nucleation evaluated for several w…
We report a numerical simulation of the rate of crystal nucleation of sodium chloride from its melt at moderate supercooling. In this regime nucleation is too slow to be studied with "brute-force" Molecular Dynamics simulations. The melting…
An equation of state is presented for the thermodynamic properties of cold and supercooled water. It is valid for temperatures from the homogeneous ice nucleation temperature up to 300 K and for pressures up to 400 MPa, and can be…
We attempt to simulate the heterogeneous nucleation of ice at model silver-iodide surfaces and find relatively facile ice nucleation and growth at the Ag+ termi nated basal face, but never see nucleation at the I- terminated basal face or…
Efficient large-scale computer simulations of aqueous solutions require the use of accurate but simple empirical force fields for water. However, the complexity of these systems evidences the difficulties in describing solution properties…
In view of the vital role of water in chemical and physical processes, an exact knowledge of its dielectric function over a large frequency range is important. In this article we report on currently available measurements of the dielectric…
In a recent paper [A. Santos, G. M. Kremer, and V. Garz\'o, \emph{Prog. Theor. Phys. Suppl.} \textbf{184}, 31-48 (2010)] the collisional energy production rates associated with the translational and rotational granular temperatures in a…
Hard-sphere model systems are well-suited in both experiment and simulations to investigate fundamental aspects of the crystallization of fluids. In experiments on colloidal models of hard-sphere fluids, the uid is unavoidably at contact…
We introduce a general formalism to analyze nucleation phenomena in inhomogeneous media which considers the influence of the metastable phase, which is treated as a heat bath in which clusters are embedded, in the dynamics of the nucleation…
By employing brute-force molecular dynamics, umbrella sampling, and seeding simulations, we investigate homogeneous nucleation during melting and freezing of hard spheres. We provide insights into these opposing phase transitions from the…
A Raman profiling method is used to monitor growth of GexSe100-x melts and reveals a two step process of homogenization. Resulting homogeneous glasses show the non-reversing enthalpy at Tg, {\Delta}Hnr(x), to show a square-well like…
We present a study the initial stages of ice growth on pristine and oxygen-functionalized highly oriented pyrolytic graphite (O-HOPG), combining low-temperature scanning tunneling microscopy (LT-STM) and machine-learning structural…
Using density-functional molecular dynamics simulations we analyzed the cooling-rate effects on the physical properties of GeS$_2$ chalcogenide glasses. Liquid samples were cooled linearly in time according to $T(t) = T_0 - \gamma t$ where…
The formation of ice in the atmosphere affects precipitation and cloud properties, and plays a key role in the climate of our planet. Although ice can form directly from liquid water at deeply supercooled conditions, the presence of foreign…
The homogeneous and heterogeneous nucleation of a Lennard-Jones liquid is investigated using the umbrella sampling method. The free energy cost of forming a nucleating droplet is determined as a function of the quench depth, and the saddle…
Phase transformations such as freezing typically start with heterogeneous nucleation. Heterogeneous nucleation near a wetting transition, of a crystalline phase is studied. The wetting transition occurs at or near a vapour-liquid transition…
In order to study the heating process of water by the microwaves of 2.5-20GHz frequencies, we have performed molecular dynamics simulations by adopting a non-polarized water model that have fixed point charges on rigid-body molecules. All…
Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50…
In this work, we determine the dissociation temperature of the hydrogen (H$_2$) hydrate by computer simulation using two different methods. In both cases, the molecules of water and H$_2$ are modeled using the TIP4P/Ice and a modified…
Structural and thermodynamic properties of high-density amorphous (HDA) ice have been studied by path-integral molecular dynamics simulations in the isothermal-isobaric ensemble. Interatomic interactions were modeled by using the effective…
The effect of pressure on structural and thermodynamic properties of ice Ih has been studied by means of path-integral molecular dynamics simulations at temperatures between 50 and 300 K. Interatomic interactions were modeled by using the…