Related papers: Molecular structural order and anomalies in liquid…
The high-pressure dynamics of a computer-modeled silica melt is studied in the framework of the mode-coupling theory of the glass transition (MCT) using static-structure input from molecular-dynamics (MD) computer simulation. The theory…
We explore some aspects of the microscopic structure of curcumin solutions with water-dimethylsulfoxide solvent of variable composition. Molecular dynamics computer simulations at isobaric-isothermal conditions are used for this purpose.…
Molecular dynamics simulations of water, liquid beryllium fluoride and silica melt are used to study the accuracy with which the entropy of ionic and molecular liquids can be estimated from atom-atom radial distribution function data. All…
In this paper we present a simulation study of water-like anomalies in core-softened system introduced in our previous publications. We investigate the anomalous regions for a system with the same functional form of the potential but with…
A structural transformation in water upon compression was recently observed at the temperature $T=277$~K in the vicinity of the pressure $p \approx 2\;000$~Atm [R.M. Khusnutdinoff, A.V. Mokshin, J. Non-Cryst. Solids \textbf{357}, 1677…
We investigate anomalies in liquid silica with molecular dynamics simulations and present evidence for a fragile-to-strong transition at around 3100 K-3300 K. To this purpose, we studied the structure and dynamical properties of silica over…
The structure-thermodynamic stability relationship in vitreous silica is investigated using machine learning and a library of 24,157 inherent structures generated from melt-quenching and replica exchange molecular dynamics simulations. We…
We investigate the microscopic origin of water's anomalies by inspecting the hydrogen bond network (HBN) and the spatial organization of low-density-liquid (LDL) like and high-density-liquid (HDL) like environments. Specifically, we…
We report the structure of transient fluctuations in the liquid phase of a two-dimensional system that exhibits several ordered phases with different symmetries. The density-temperature phase diagram of the system studied, composed of…
Optical polarimetry measurements of the orientational order of a discotic liquid crystal based on a pyrene derivative and confined in parallel-aligned nanochannels of monolithic mesoporous alumina, silica, and silicon as a function of…
By means of first-principles calculations, we investigate the thermal properties of silica as it evolves, under hydrostatic compression, from a stishovite phase into a CaCl$_2$-type structure. We compute the thermal conductivity tensor by…
We present the results of a large scale computer simulation of supercooled silica. We find that at high temperatures the diffusion constants show a non-Arrhenius temperature dependence whereas at low temperature this dependence is also…
The transport properties of an ionic model for liquid silica at high temperatures and pressure are investigated using molecular dynamics simulations. With increasing pressure, a clear change from "strong" to "fragile" behaviour (according…
We investigate the connection between local structure and dynamical heterogeneity in supercooled liquids. Through the study of four different models we show that the correlation between a particle's mobility and the degree of local order in…
Liquid polymorphism is an intriguing phenomenon which has been found in a few single-component systems, the most famous being water. By supercooling liquid Te to more than 130 K below its melting point and performing simultaneous…
The correlation between local structure and the propensity for structural rearrangements has been widely investigated in glass forming liquids and glasses. In this paper we use the excess two-body entropy $S_2$ and tetrahedrality $\n_{tet}$…
Despite the extensive research that has been conducted for decades on the behavior of confined liquids, detailed knowledge of this phenomenon, particularly in the mixed/boundary lubrication regime, remains limited. This can be attributed to…
The Linear Mixing Approximation (LMA) is often used in planetary models for calculating the equations of state (EoSs) of mixtures. A commonly assumed planetary composition is a mixture of rock and water. Here we assess the accuracy of the…
So-called polar liquid crystals possess spontaneous long-range mutual orientation of their electric dipole moments, conferring bulk polarity to fluid phases of matter. The combination of polarity and fluidity leads to complex phase…
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…