The Kob-Andersen model crystal structure: Genetic algorithms vs spontaneous crystallization.

The crystal structure of the Kob-Andersen mixture has been probed by genetic algorithm calculations. The stable structures of the system with different molar fractions of the components have been identified, and their stability at finite temperatures has been verified. It has been found that the structures of composition ABn, where n = 2, 3, or 4, can be formed in the system.

Boiling line and near-critical maxima of propane-nitrogen mixtures.

It is well known that some thermodynamic quantities demonstrate maxima in the vicinity of a critical point. The lines of these maxima in the density-temperature or pressure-temperature planes are called "Widom lines." The behavior of Widom lines of one-component fluids has already been well studied in a number of papers by different authors.

The thermodynamics of pressurized methanol: A simple hydrogen-bonded liquid as a touchstone for experiment and computer simulations.

Methanol as a basic liquid and the simplest alcohol is widely used in industry and scientific experiments. However, there are still no reliable data on the thermodynamic properties of methanol at high pressure. Here, we present an experimental and computational study of the thermodynamic properties of liquid methanol under high pressure up to 15 kbar, which significantly exceeds previously reported pressures.

Anomalous behavior of a two-dimensional Hertzian disk system.

The anomalous behavior of a two-dimensional system of Hertzian disks with exponent α=7/2 has been studied using the method of molecular dynamics. The phase diagram of this system is the melting line of a triangular crystal with several maxima and minima. Waterlike density and diffusion anomalies have been found in the reentrant melting regions.

Structural transition in two-dimensional Hertzian spheres in the presence of random pinning.

Using molecular dynamics simulation we have investigated the influence of random pinning on the phase diagram and melting scenarios of a two-dimensional system with the Hertz potential for α=5/2. It has been shown that random pinning can cardinally change the mechanism of first-order transition between the different crystalline phases (triangular and square) by virtue of generating hexatic and tetratic phases: a triangular crystal to hexatic transition is of the continuous Berezinskii-Kosterlitz-Thouless (BKT) type, a hexatic to tetratic transition is of first order, and finally, there is a continuous BKT-type transition from tetratic to the square crystal.

Between two and three dimensions: Crystal structures in a slit pore.

The structure of a simple monatomic system in a slit pore has been studied by means of the molecular dynamics simulation. Nowadays, it is supposed that the structure of crystals in a narrow pore (narrower than approximately eight atomic diameters) should be described as a set of two-dimensional layers with either triangular, or square symmetry. In addition, a buckled phase can appear with particles located in zigzag way around a plane.

Dispersion of acoustic excitations in tetrahedral liquids.

Investigation of the longitudinal and transverse excitations in liquids is of great importance for understanding the fundamentals of the liquid state of matter. One of the important questions is the temperature and density dependence of the frequency of the excitations. In our recent works it was shown that while in simple liquids the frequency of longitudinal excitations increases when the temperature is increased isochorically, in water the frequency can anomalously decrease with the temperature increase.

Experimental study of water thermodynamics up to 1.2 GPa and 473 K.

Water is the most common liquid on the Earth. At the same time, it is the strangest liquid having numerous anomalous properties. For this reason, although water was investigated in numerous studies, many questions still remain unanswered.

Melting scenarios of two-dimensional Hertzian spheres with a single triangular lattice.

We present a molecular dynamics simulation study of the phase diagram and melting scenarios of two-dimensional Hertzian spheres with exponent 7/2. We have found multiple re-entrant melting of a single crystal with a triangular lattice in a wide range of densities from 0.5 to 10.

The influence of long-range interaction on the structure of a two-dimensional multi scale potential system.

We present the results of a computer simulation study of a finite temperature phase diagram of two-dimensional and quasi two-dimensional core-softened systems both taking into account long-range Coulomb-like forces and ignoring them. The system structure was determined from analysis of the behavior of radial distribution functions, order parameters and number of nearest neighbors. The system has been shown to have a large number of different phases.

Dynamics, thermodynamics and structure of liquids and supercritical fluids: crossover at the Frenkel line.

We review recent work aimed at understanding dynamical and thermodynamic properties of liquids and supercritical fluids. The focus of our discussion is on solid-like transverse collective modes, whose evolution in the supercritical fluids enables one to discuss the main properties of the Frenkel line separating rigid liquid-like and non-rigid gas-like supercritical states. We subsequently present recent experimental evidence of the Frenkel line showing that structural and dynamical crossovers are seen at a pressure and temperature corresponding to the line as predicted by theory and modelling.

Supercritical Grüneisen parameter and its universality at the Frenkel line.

We study the thermomechanical properties of matter under extreme conditions deep in the supercritical state, at temperatures exceeding the critical one by up to four orders of magnitude. We calculate the Grüneisen parameter γ and find that on isochores it decreases with temperature from 3 to 1, depending on the density. Our results indicate that from the perspective of thermomechanical properties, the supercritical state is characterized by a wide range of γ's which includes solidlike values-an interesting finding in view of the common perception of the supercritical state as being an intermediate state between gases and liquids.

Excitation spectra of liquid iron up to superhigh temperatures.

Investigation of excitation spectra of liquids is one of the hot test topics nowadays. In particular, recent experimental works showed that liquid metals can demonstrate transverse excitations and positive sound dispersion. However, the theoretical description of these experimental observations is still missing.

Direct links between dynamical, thermodynamic, and structural properties of liquids: Modeling results.

We develop an approach to liquid thermodynamics based on collective modes. We perform extensive molecular-dynamics simulations of noble, molecular, and metallic liquids, and we provide direct evidence that liquid energy and specific heat are well-described by the temperature dependence of the Frenkel (hopping) frequency. The agreement between predicted and calculated thermodynamic properties is seen in the notably wide range of temperature spanning tens of thousands of Kelvin.

Crossover of collective modes and positive sound dispersion in supercritical state.

Supercritical state has been viewed as an intermediate state between gases and liquids with largely unknown physical properties. Here, we address the important ability of supercritical fluids to sustain collective excitations. We directly study propagating modes on the basis of correlation functions calculated in molecular dynamics simulations and find that the supercritical system sustains propagating solid-like transverse modes below the Frenkel line but not above where there is one longitudinal mode only.

The behavior of cyclohexane confined in slit carbon nanopore.

It is well known that confining a liquid into a pore strongly alters the liquid behavior. Investigations of the effect of confinement are of great importance for many scientific and technological applications. Here we present a molecular dynamics study of the behavior of cyclohexane confined in carbon slit pores.

Random pinning changes the melting scenario of a two-dimensional core-softened potential system.

In experiments two-dimensional systems are realized mainly on solid substrates, which introduce quenched disorder due to some inherent defects. The defects of substrates influence the melting scenario of the systems and have to be taken into account in the interpretation of experimental results. We present the results of molecular dynamics simulations of a two-dimensional system with a core-softened potential in which a small fraction of the particles is pinned, inducing quenched disorder.

Dynamical crossover line in supercritical water.

Dynamical crossover in water is studied by means of computer simulation. The crossover temperature is calculated from the behavior of velocity autocorrelation functions. The results are compared with experimental data.

Thermodynamic properties of supercritical carbon dioxide: Widom and Frenkel lines.

Supercritical fluids are widely used in a number of important technological applications, yet the theoretical progress in the field has been rather moderate. Fairly recently, a new understanding of the liquidlike and gaslike properties of supercritical fluids has come to the fore, particularly with the advent of the Widom and Frenkel lines that aim to demarcate different physical properties on the phase diagram. Here, we report the results of a computational study of supercritical carbon dioxide, one of the most important fluids in the chemical industry.

Dynamic transition in supercritical iron.

Recent advance in understanding the supercritical state posits the existence of a new line above the critical point separating two physically distinct states of matter: rigid liquid and non-rigid gas-like fluid. The location of this line, the Frenkel line, remains unknown for important real systems. Here, we map the Frenkel line on the phase diagram of supercritical iron using molecular dynamics simulations.

Effect of a potential softness on the solid-liquid transition in a two-dimensional core-softened potential system.

In the present paper, using a molecular dynamics simulation, we study a nature of melting of a two-dimensional (2D) system of classical particles interacting through a purely repulsive isotropic core-softened potential which is used for the qualitative description of the anomalous behavior of water and some other liquids. We show that the melting scenario drastically depends on the potential softness and changes with increasing the width of the smooth repulsive shoulder. While at small width of the repulsive shoulder the melting transition exhibits what appears to be weakly first-order behavior, at larger values of the width a reentrant-melting transition occurs upon compression for not too high pressures, and in the low density part of the 2D phase diagram melting is a continuous two-stage transition, with an intermediate hexatic phase in accordance with the Kosterlitz-Thouless-Halperin-Nelson-Young scenario.

How to quantify structural anomalies in fluids?

Some fluids are known to behave anomalously. The so-called structural anomaly which means that the fluid becomes less structures under isothermal compression is among the most frequently discussed ones. Several methods for quantifying the degree of structural order are described in the literature and are used for calculating the region of structural anomaly.

True Widom line for a square-well system.

In the present paper we propose a van der Waals-like model that allows a purely analytical study of fluid properties including the equation of state, phase behavior, and supercritical fluctuations. We take a square-well system as an example and calculate its liquid-gas transition line and supercritical fluctuations. Employing this model allows us to calculate not only the thermodynamic response functions (isothermal compressibility βT, isobaric heat capacity CP, density fluctuations ζT, and thermal expansion coefficient αT), but also the correlation length in the fluid ξ.

Anomalous melting scenario of the two-dimensional core-softened system.

We present a computer simulation study of the phase behavior of two-dimensional (2D) classical particles repelling each other through an isotropic core-softened potential. As in the analogous three-dimensional (3D) case, a reentrant-melting transition occurs upon compression for not too high pressures, along with a spectrum of waterlike anomalies in the fluid phase. However, in two dimensions in the low density part of the phase diagram melting is a continuous two-stage transition, with an intermediate hexatic phase.