Related papers: Structure and phase boundaries of compressed liqui…
Water is an associated liquid in which the main intermolecular interaction is the hydrogen bond (HB) which is limited to four per atom, independently of the number of neighbours. We have considered a hydrogen bond net superposed on Bernal's…
Oxygen, one of the most common and important elements in nature, has an exceedingly well explored phase diagram under pressure, up and beyond 100 GPa. At low temperatures, the low pressures antiferromagnetic phases below 8 GPa where O$_2$…
Liquid atomic metallic hydrogen is the simplest, lightest, and most abundant of all liquid metals. The role of nucleon motions or ion dynamics has been somewhat ignored in relation to the dissociative insulator-metal transition. Almost all…
The appropriateness of including Hg among the transition metals has been debated for a long time. Although the synthesis of HgF$_{4}$ molecules in gas phase was reported before, the molecules show strong instabilities and dissociate.…
The microscopic mechanisms involved in the formation/dissociation of methane hydrate confined at the nanometer scale are unraveled using advanced molecular modeling techniques combined with a mesoscale thermodynamic approach. By means of…
We present results of \textit{ab initio} molecular dynamics study of a structural transformation occurring in hot liquid sulfur under high pressure, which corresponds to the chain-breakage phenomenon recently observed experimentally by Liu…
We introduce a new quantity to probe the glass transition. This quantity is a linear generalized compressibility which depends solely on the positions of the particles. We have performed a molecular dynamics simulation on a glass forming…
The present manuscript gives a theoretical description of the first-order phase transition in a cell fluid model with a modified Morse potential and additional repulsive interaction. In the framework of the grand canonical ensemble, the…
Most water in the universe may be superionic, and its thermodynamic and transport properties are crucial for planetary science but difficult to probe experimentally or theoretically. We use machine learning and free energy methods to…
Solid rigidity and liquid-scale mobility are thought incompatible in elemental substances. One cannot have an elemental solid that is long-range positionally ordered wherein the atoms flow like in a liquid simultaneously. The only exception…
Supersolid is a mysterious and puzzling state of matter whose possible existence has stirred a vigorous debate among physicists for over 60 years. Its elusive nature stems from the coexistence of two seemingly contradicting properties,…
Molecular chirality is a key concept in chemistry with implications for the origin of life and the manufacturing of pharmaceuticals. Previous simulations of a chiral molecular model with an energetic bias towards homochiral interactions…
Dynamic facilitation theory assumes short-ranged dynamic constraints to be the essential feature of supercooled liquids and draws much of its conclusions from the study of kinetically constrained models. While deceptively simple, these…
In models of Pt 111 and Pt 100 surfaces in water, motions of molecules in the first hydration layer are spatially and temporally correlated. To interpret these collective motions, we apply quantitative measures of dynamic heterogeneity that…
The phase diagram of hydrogen is one of the most important challenges in high-pressure physics and astrophysics. Especially, the melting of dense hydrogen is complicated by dimer dissociation, metallization and nuclear quantum effect of…
We introduce a new quantity to probe the glass transition. This quantity is a linear generalized compressibility which depends solely on the positions of the particles. We have performed a molecular dynamics simulation on a glass forming…
We introduce a novel method that combines the accuracy of Quantum Monte Carlo simulations with ab-initio Molecular Dynamics, in the spirit of Car-Parrinello. This method is then used for investigating the structure of a two-dimensional…
We report here a study of reversible pressure-induced structural transformation between two amorphous forms of SO$_2$: molecular at pressures below 26 GPa and polymeric above this pressure, at temperatures of 77 - 300 K. The transformation…
We present a molecular dynamics study of the liquid and plastic crystalline phases of CCl$_3$Br. We investigated the short-range orientational order using a recently developed classification method and we found that both phases behave in a…
Using Quantum Monte Carlo (QMC) calculations, we investigate the insulator-metal transition observed in liquid hydrogen at high pressure. Below the critical temperature of the transition from the molecular to the atomic liquid, the…