Related papers: Molecular structural order and anomalies in liquid…
Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium, using ab initio molecular dynamics (MD) simulations…
The isothermal compressibility of water is essential to understand its anomalous properties. We compute it by ab initio molecular dynamics simulations of 200 molecules at five densities, using two different van der Waals density…
The liquidus temperature is an important parameter in understanding the crystalline behavior of materials and in the operation of blast furnaces. Its modeling can be carried out by linear and nonlinear methods through data, considering the…
Information about the nature of the low-temperature anomalies and in particular the properties of the tunneling systems in silica and lithium silica glasses are revealed via computer simulations. The potential energy landscape of these…
We propose a simple microscopic model of molecular dynamics simulation to study orientational glass in three dimensions. We present simulation results for mixtures of mildly anisotropic particles and spherical impurities. We realize fcc…
Despite their considerable practical and biological applications, the link between molecular properties, assembly conditions and self-organized structure in confined polymer solutions remains elusive. Here, we explore the lyotropic nematic…
We studied a set of float glass samples prepared with different fictive temperature by previous annealing around the glass transition temperature. We compared the results to previous measurements on a series of amorphous silica samples,…
We investigate avalanches associated with plastic rearrangements and the nature of structural change in the prototypical strong glass, silica, computationally. Although qualitative aspects of yielding in silica are similar to other glasses,…
Diffusioosmotic flow arises in microfluidic configurations due to solute concentration gradients. In soft microfluidic channels, internal pressure gradients generated by diffusioosmotic flow to conserve mass result in elastic deformation of…
Fluid dynamics between a particle-laden flow and an evolving boundary are found in various contexts. We numerically simulated the morphodynamics of silica particle deposition from flowing water within geothermal heat exchangers using the…
We study an experimental system of hard granular squares in two dimensions, energized by vibration. The interplay of order in the orientations and positions of anisotropic particles allows for a rich set of phases. We measure the structure…
The isothermal compressibility (i.e., the asymptotic number variance) of equilibrium liquid water as a function of temperature is minimal near ambient conditions. This anomalous non-monotonic temperature dependence is due to a balance…
Silicene, a two-dimensional (2D) allotrope of silicon, has attracted significant interest for its electronic and mechanical properties, alongside its compatibility with various substrates. In this study, we investigate the structural and…
The supra-molecular structure of a liquid is strongly connected to its dynamics which in turn controls macroscopic properties such as viscosity. Consequently, detailed knowledge about how this structure changes with temperature is essential…
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…
Halide perovskites have emerged as one of the most interesting materials for optoelectronic applications due to their favorable properties, such as defect-tolerance and long charge carrier lifetimes, which are attributed to their dynamic…
We reassess the modeling of amorphous silica bilayers as a two-dimensional classical system whose particles interact with an effective pairwise potential. We show that it is possible to reparameterize the potential developed by Roy, Heyde,…
We investigate the dynamics of a fluid of dipolar hard spheres in its liquid and glassy phase, with emphasis on the microscopic time or frequency regime. This system shows rather different glass transition scenarios related to its rich…
We study the vibrational spectra and the specific heat of disordered systems using an effective hydrodynamic framework. We consider the contribution of diffusive modes, i.e. the 'diffusons', to the density of states and the specific heat.…
In this work, we discuss the connection between the anomalies of the thermodynamic properties, experimentally observed in tertiary butyl alcohol (TBA) and water solutions, and the molecular clustering in these solutions, as revealed by…