Related papers: First principles study of the surface of silica an…
We present a study of the structural properties of (x)Na$_2$S-(1-x)GeS$_2$ glasses through DFT-based molecular dynamics simulations, at different sodium concentrations ($0<x<0.5$). We computed the radial pair correlation functions as well…
Surface waves on liquids act as a dynamical phase grating for incident light. In this article, we revisit the classical method of probing such waves (wavelengths of the order of mm) as well as inherent properties of liquids and liquid films…
Solitary-like surface waves that originate from the spatio-temporal evolution of falling liquid films have been the subject of theoretical and experimental research due to their unique properties that are not readily observed in the…
I used x-ray grazing incidence diffraction to measure the spatial correlations between sodium ions adsorbed with Bjerrum's density at the surface of a monodispersed 22-nm-particle colloidal silica solution stabilized by NaOH with a total…
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…
To elucidate the atomistic origin of volume relaxation in soda-lime silicate glass annealed below the glass transition temperature (Tg), the experimental and calculated Raman spectra were compared. By decomposing the calculated Raman…
Recently determined atomistic scale structures of near-two dimensional bilayers of vitreous silica (using scanning probe and electron microscopy) allow us to refine the experimentally determined coordinates to incorporate the known local…
We observed strongly size-dependent viscoelasticity in amorphous SiO2 and Si nanotubes with shell thickness down to ~8 nm. A core-shell model shows that a ~1 nm thick fluid-like surface layer has a significant effect on the mechanical…
Understanding the acid-base behavior of silica surfaces is critical for many nanoscience and bio-nano interface applications. Silanol groups (SiOH) on silica surfaces exhibit two acidity constants--one as acidic as vinegar--but their…
A core-softened model of a glass forming fluid is numerically studied in the limit of very low temperatures. The model shows two qualitatively different behaviors depending on the strength of the attraction between particles. For no or low…
The structure of surfaces and interfaces of silica (SiO2) is investigated by large scale molecular dynamics computer simulations. In the case of a free silica surface, the results of a classical molecular dynamics simulation are compared to…
This study examines the roughness of mechanically cleaved edges in 2D crystals and glasses using molecular dynamics simulations with chemically accurate machine-learning force fields. Our results show that ultra-flat armchair and zigzag…
We study the dynamics of surface waves on a semi-toroidal ring of water that is excited by vertical vibration. We create this specific fluid volume by patterning a glass plate with a hydrophobic coating, which confines the fluid to a…
We study the wetting properties of water on silica surfaces using molecular dynamics (MD) simulations. To describe the intermolecular interaction between water and silica atoms, two types of interaction potential models are used: the…
Indentation has been widely used for investigating the mechanical behavior of glasses. However, how the various microscopic properties (such as atomic structure and mechanics) of glass evolve from the immediate contact with the indenter to…
Glasses are structurally liquid-like, but mechanically solid-like. Most attempts to understand glasses start from liquid state theory. Here we take the opposite point of view, and use concepts from solid state physics. We determine the…
Using density functional molecular dynamics simulations, we analyze the broken chemical order in a GeS$_2$ glass and its impact on the dynamical properties of the glass through the in-depth study of the vibrational eigenvectors. We find…
A molecular dynamics simulation of water confined in a silica pore is performed in order to compare it with recent experimental results on water confined in porous Vycor glass at room temperature. A cylindrical pore of 40 A is created…
A Molecular Dynamics simulation of the microscopic structure of water confined in a silica pore is presented. A single cavity in the silica glass has been modeled as to reproduce the main features of the pores of real Vycor glass. A layer…
The structure and the electronic properties of a sodium tetrasilicate (Na${}_2$Si${}_4$O${}_9$) glass were studied by combined Car-Parrinello and classical molecular-dynamics simulations. The glass sample was prepared using a method…