We use ab initio molecular dynamics simulations to investigate the properties of the dry surface of pure silicaand sodium silicate glasses. The surface layers are defined based on the atomic distributions along the direction(z direction) perpendicular to the surfaces. We show that these surfaces have a higher concentration of danglingbonds as well as two-membered (2M) rings than the bulk samples. Increasing the concentration of Na 2 O reducesthe proportion of structural defects. From the vibrational density of states, one concludes that 2M rings have aunique vibrational signature at a frequency ≈850 cm −1 , compatible with experimental findings. We also findthat, due to the presence of surfaces, the atomic vibration in the z direction is softer than for the two otherdirections. The electronic density of states shows clearly the differences between the surface and interior and wecan attribute these to specific structural units. Finally, the analysis of the electron localization function allows toget insight on the influence of local structure and the presence of Na on the nature of chemical bonding in theglasses.

We propose a novel model for a glass-forming liquid which allows to switch in a continuous manner froma standard three-dimensional liquid to a fully connected mean-field model. This is achieved by introducingk additional particle-particle interactions which thus augments the effective number of neighbors of eachparticle. Our computer simulations of this system show that the structure of the liquid does not changewith the introduction of these pseudo neighbours and by means of analytical calculations, we determine thestructural properties related to these additional neighbors. We show that the relaxation dynamics of thesystem slows down very quickly with increasing k and that the onset and the mode-coupling temperaturesincrease. The systems with high values of k follow the MCT power law behaviour for a larger temperaturerange compared to the ones with lower values of k. The dynamic susceptibility indicates that the dynamicheterogeneity decreases with increasing k whereas the non-Gaussian parameter is independent of it. Thus weconclude that with the increase in the number of pseudo neighbours the system becomes more mean-field like.By comparing our results with previous studies on mean-field like system we come to the conclusion that thedetails of how the mean-field limit is approached are important since they can lead to different dynamicalbehavior in this limit.

Using cyclic shear to drive a two dimensional granular system, we determine the structural char-acteristics for different inter-particle friction coefficients. These characteristics are the result of acompetition between mechanical stability and entropy, with the latter’s effect increasing with fric-tion. We show that a parameter-free maximum-entropy argument alone predicts an exponential cell order distribution, with excellent agreement with the experimental observation. We show thatfriction only tunes the mean cell order and, consequently, the exponential decay rate and the pack-ing fraction. We further show that cells, which can be very large in such systems, are short-lived,implying that our systems are liquid-like rather than glassy..