Related papers: Dynamic heterogeneity at the experimental glass tr…
For the dynamical glassy transition in the $p$-spin mean field spin glass model a thermodynamic description is given. The often considered marginal states are not the relevant ones for this purpose. This leads to consider a cooling…
We study the role of elasticity-induced facilitation on the dynamics of glass-forming liquids by a coarse-grained two-dimensional model in which local relaxation events, taking place by thermal activation, can trigger new relaxations by…
We study a kinetically constrained lattice glass model in which continuous local densities are randomly redistributed on neighbouring sites with a kinetic constraint that inhibits the process at high densities, and a random bias accounting…
The first version of the machine learning greybox model i-Melt was trained to predict latent and observed properties of K$_2$O-Na$_2$O-Al$_2$O$_3$-SiO$_2$ melts and glasses. Here, we extend the model compositional range, which now allows…
Glass-to-glass and liquid-to-liquid phase transitions are observed in bulk and confined water, with or without applied pressure. They result from the competition of two liquid phases separated by an enthalpy difference depending on…
Liquids near the glass transition exhibit dynamical heterogeneity, i.e. local relaxation rates fluctuate strongly over space and time. Here we introduce a simple continuum model that allows for quantitative predictions for the correlators…
Analytical relations for the glass transition temperature, $T_g$, and the crystal melting temperature, $T_m$, are developed on the basis of nonaffine lattice dynamics. The proposed relations explain: (i) the seemingly universal factor of…
We perform molecular-dynamics simulations of a molecular system in supercooled states for different values of inertia parameters to provide evidence that the long-time dynamics depends only on the equilibrium structure. This observation is…
Recent work has demonstrated the strong qualitative differences between the dynamics near a glass transition driven by short-ranged repulsion and one governed by short-ranged attraction. Here, we study in detail the behavior of non-linear,…
The plasticity of amorphous solids undergoing shear is characterized by quasi-localized rearrangements of particles. While many models of plasticity exist, the precise relationship between plastic dynamics and the structure of a particle's…
We study the dynamical melting of "hot" one-dimensional many-body localized systems. As disorder is weakened below a critical value these non-thermal quantum glasses melt via a continuous dynamical phase transition into classical thermal…
The glass transition temperature and its connection to statistical properties of confined and free-standing polymer films of varying thickness containing unentangled to highly entangled bead-spring chains are studied by molecular dynamics…
We introduce a new measure of the structure of a liquid which is the softness of the mean-field potential developed by us earlier. We find that this softness is sensitive to small changes in the structure. We then study its correlation with…
We give evidence of a clear structural signature of the glass transition, in terms of a static correlation length with the same dependence on the system size which is typical of critical phenomena. Our approach is to introduce an external,…
We explore the use of characteristic temperatures derived from molecular dynamics to predict aspects of metallic Glass Forming Ability (GFA). Temperatures derived from cooling curves of self-diffusion, viscosity, and energy were used as…
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…
Temperature is a fundamental regulator of chemical and biochemical kinetics, yet capturing nonlinear thermal effects directly from experimental data remains a major challenge due to limited throughput and model flexibility. Recent advances…
In this work we use molecular simulations to examine methods of controlling mechanical properties of polymeric glass materials such as elastic moduli, mechanical heterogeneity as well as their glass transition temperature. We study filled…
In a recent publication we established an analogy between the free energy of a hard sphere system and the energy of an elastic network [1]. This result enables one to study the free energy landscape of hard spheres, in particular to define…
Machine learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale and complexity. Given the interpolative nature of…