相关论文: Structure and dynamics of liquid CS2: Going from a…
Solid CS$_{2}$ is superficially similar to CO$_{2}$, with the same $Cmca$ molecular crystal structure at low pressures, which has suggested similar phases also at high pressures. We carried out an extensive first principles evolutionary…
We present a study of the dynamics and structural changes for trans-1,2-dichloroethylene between high and low density liquids using neutron scattering techniques (diffraction, small angle neutron scattering and time of flight spectroscopy)…
The structural properties under hydrostatic pressure up to 3 GPa of the layered rare earth carbide halide superconductor Y2C2I2 are studied by neutron powder diffraction at room temperature. The compressibilities are anisotropic, such that…
Carbon disulfide, CS$_2$, is an archetypal double-bonded molecular system belonging to the rich class of group IV-group VI, AB$_2$ compounds. It is widely and since long time believed that upon compression at several GPa a polymeric chain…
An open question is whether the liquid and glassy phases of water are thermodynamically distinct or continuous. Here we address this question using molecular dynamics simulations in comparison with neutron scattering experiments to study…
Classical molecular dynamics simulations are used to study the structure of densified germanium dioxide ($GeO_2$). It is found that the coordination number of germanium changes with increasing density (pressure) while pressure released…
We use event driven simulations to analyze glassy dynamics as a function of density and energy dissipation in a two-dimensional bidisperse granular fluid under stationary conditions. Clear signatures of a glass transition are identified,…
One of the central problems of the liquid-glass transition is whether there is a structural signature that can qualitatively distinguish different dynamic behaviors at different degrees of supercooling. Here, we propose a novel structural…
Understand the nature of liquid structure and its evolution under different conditions is a major challenge in condensed physics and materials science. Here, we report a pressure-induced structure change spanning a wide pressure range in…
We report an {\it ab initio} simulation study of changes in structural and dynamic properties of liquid Si at 7 pressures ranging from 10.2 GPa to 24.3 GPa along the isothermal line 1150~K, which is above the minimum of the melting line.…
Structural, vibrational and thermal properties of densified sodium silicate (NS2) are investigated with classical molecular dynamics simulations of the glass and the liquid state. A systematic investigation of the glass structure with…
We theoretically investigate structural relaxation and activated diffusion of glass-forming liquids at different pressures using both the Elastically Collective Nonlinear Langevin Equation (ECNLE) theory and molecular dynamics (MD)…
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…
Several static and dynamic properties of liquid silicon near melting have been determined from an orbital free {\em ab-initio} molecular dynamics simulation. The calculated static structure is in good agreement with the available X-ray and…
The kinetics and thermodynamics of structural transformations under pressure depend strongly on particle size due to the influence of surface free energy. By suitable design of surface structure, composition, and passivation it is possible,…
We simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric-isothermal ensemble. The viscosity of the liquid increases with pressure,…
We report density-functional based molecular dynamics simulations, that show that, with increasing pressure, liquid carbon undergoes a gradual transformation from a liquid with local three-fold coordination to a 'diamond-like' liquid. We…
We combine modeling and measurements to investigate the dynamics of convective carbon dioxide (CO$_2$) dissolution in a pressure-volume-temperature cell, extending a recent study by Wen et al. (J. Fluid Mech., vol. 854, 2018, pp. 56--87) at…
The overall goal of this thesis is to investigate the connection between the dynamics and structure of molecular glass formers, by testing different scaling laws for both. The inspiration for this work is the Isomorph theory because it…
We perform molecular-dynamics simulations of a molecular system in supercooled states for different values of inertia parameters to provide evidence that the long-time dynamics depends only on the equilibrium structure. This observation is…