Related papers: Molecular dynamics computer simulation of amorphou…
We have carried out nonequilibrium molecular dynamics simulations of a system of crosslinked particles under shear flow conditions. As the fraction of crosslinks $p$ is increased the system approaches a gel point at which the shear…
The present study applies the power spectral analysis technique to understand the diffusional anomaly in liquid silica, modeled using the BKS potential. Molecular dynamics simulations have been carried out to show that power spectrum of…
We conduct extensive molecular dynamics computer simulations of two models for liquid silica [the model of Woodcock, Angell and Cheeseman, J. Phys. Chem. 65, 1565 (1976); and that of van Beest, Kramer and van Santen, Phys. Rev. Lett. 64,…
Molecular dynamics simulations of SPC/E water confined in a Silica pore are presented. The simulations have been performed at different hydration levels and temperatures to study the single-particle dynamics. Due to the confinement and to…
The structural and dynamical properties of four silicate liquids (silica, rhyolite, a model basalt and enstatite) are evaluated by ab initio molecular dynamics simulation using the density functional theory and are compared with classical…
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…
In this work we study the dynamic behaviour of compound shells of revolution partially filled with an ideal incompressible fluid based on boundary-value problems. New analytical mathematical model with corresponding discrete scheme for the…
The thermal characteristics of silicon between 15 and 300 deg K are investigated by applying a computer program on the solution of the differential heat diffusion equation. The computer model is linked to high-purity silicon through a set…
Understanding, predicting and eventually improving the resistance to fracture of silicate materials is of primary importance to design new glasses that would be tougher, while retaining their transparency. However, the atomic mechanism of…
The melting and crystallization of Al50Ni50} are studied by means of molecular dynamics computer simulations, using a potential of the embedded atom type to model the interactions between the particles. Systems in a slab geometry are…
We use dynamic light scattering and computer simulations to study equilibrium dynamics and dynamic heterogeneity in concentrated suspensions of colloidal hard spheres. Our study covers an unprecedented density range and spans seven decades…
Silicon carbide is widely used in electronics, ceramics, and renewable energy due to its exceptional hardness and resistance. In this study, we investigate the effects of hydrostatic and uniaxial pressure (both compressive and tensile) on…
The linear sigma model with quarks at very low temperatures provides an effective description for the thermodynamics of the strong interaction in cold and dense matter, being especially useful at densities found in compact stars and…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
We perform lengthy molecular dynamics simulations of the SPC/E model of water to investigate the dynamics under pressure at many temperatures and compare with experimental measurements. We calculate the isochrones of the diffusion constant…
The amorphous aluminium silicate (Al2O3)2(SiO2) [AS2] is investigated by means of large scale molecular dynamics computer simulations. We consider fully equilibrated melts in the temperature range 6100K >= T >= 2300K as well as glass…
Iron, cobalt and nickel nanoparticles, grown in the gas phase, are known to arrange in chains and bracelet-like rings due to the long-range dipolar interaction between the ferromagnetic (or super-paramagnetic) particles. We investigate the…
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 use molecular dynamics simulations in two dimensions to investigate the possibility that a core-softened potential can reproduce static and dynamic anomalies found experimentally in liquid water: (i) the increase in specific volume upon…
Using molecular dynamics simulations, with a realistic many-body embedded-atom potential, and a novel method to characterize local order, we study the structure of pure nickel during the rapid quench of the liquid and in the resulting…