相关论文: Molecular structural order and anomalies in liquid…

Molecular dynamics simulations are performed to study spatially heterogeneous dynamics in a model of viscous silica above and below the critical temperature of the mode coupling theory, $T_{MCT}$. Specifically, we follow the evolution of…

Water is a complex structured liquid of hydrogen-bonded molecules that displays a surprising array of unusual properties, also known as water anomalies, the most famous being the density maximum at about $4^\circ$C. The origin of these…

There are at least three fundamental states of matter, depending upon temperature and pressure: gas, liquid, and solid (crystal). These states are separated by first-order phase transitions between them. In both gas and liquid phases the…

Using molecular dynamics we investigate the thermodynamics, dynamics and structure of 250 diatomic molecules interacting by a core-softened potential. This system exhibits thermodynamics, dynamics and structural anomalies: a maximum in…

Using molecular dynamics computer simulations we investigate how in silica the glass transition and the properties of the resulting glass depend on the cooling rate with which the sample is cooled. By coupling the system to a heat bath with…

We report the discovery of a mixed orientational structure in the quasi-one-dimensional fluid of hard non-spherical bodies with the exact calculation of the thermodynamic and structural quantities using the transfer operator method. The…

A structural order parameter for disordered configurations is defined, based, not on local topologies, but on the degree of local restraint imposed on each atom. This restraint parameter provides a clear distinction between a strong liquid…

We present molecular simulation data for viscosity, self-diffusivity, and the local structural ordering of (i) a hard-sphere fluid and (ii) a square-well fluid with short-range attractions. The latter fluid exhibits a region of dynamic…

Molecular dynamics computer simulations are used to investigate a silica melt confined between walls at equilibrium and in a steady-state Poisseuille flow. The walls consist of point particles forming a rigid face-centered cubic lattice and…

A novel liquid-liquid phase transition has been proposed and investigated in a wide variety of pure substances recently, including water, silica and silicon. From computer simulations using the Stillinger-Weber classical empirical…

Liquids generally become more ordered upon cooling. However, it has been a long-standing debate on whether such structural ordering in liquid water takes place continuously or discontinuosly: continuum vs. mixture models. Here, by computer…

Disordered systems like liquids, gels, glasses, or granular materials are not only ubiquitous in daily life and in industrial applications but they are also crucial for the mechanical stability of cells or the transport of chemical and…

Tetrahedral liquids such as water and silica-melt show unusual thermodynamic behavior such as a density maximum and an increase in specific-heat when cooled to low temperatures. There is a debate in the literature whether these phenomena…

We examine the structural and dynamic properties of confined binary hard-sphere mixtures designed to mimic realizable colloidal thin films. Using computer simulations, governed by either Newtonian or overdamped Langevin dynamics, together…

In this paper the amorphous/solid to disorder liquid structural phase transitions of an anomalous confined fluid is analyzed using their local fractal dimension. The model is a system of particles interacting through a two length scales…

Soda-lime-silica is a glassy system of strong industrial interest. In order to characterize its liquid state properties, we performed molecular dynamics simulations employing an aspherical ion model that includes atomic polarization and…

We use {\it ab initio} molecular dynamics simulations to study a sample of liquid silica containing 3.84 wt.% H$_2$O.We find that, for temperatures of 3000 K and 3500 K,water is almost exclusively dissolved as hydroxyl groups, the silica…

Explicit molecular dynamics simulations were applied to a pair of amorphous silica nanoparticles in aqueous solution, of diameter 4.4 nm with four different background electrolyte concentrations, to extract the mean force acting between the…

Molecular dynamics results on water confined in a silica pore in the low hydration regime are presented. Strong layering effects are found due to the hydrophilic character of the substrate. The local properties of water are studied as…

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…