Related papers: Machine learning evaluation of structural descript…
Predicting the local dynamics of supercooled liquids based purely on local structure is a key challenge in our quest for understanding glassy materials. Recent years have seen an explosion of methods for making such a prediction, often via…
A few years ago it was showed that some systems that have very similar local structure, as quantified by the pair correlation function, exhibit vastly different slowing down upon supercooling [L. Berthier and G. Tarjus, Phys. Rev. Lett.…
Water has many anomalous properties compared to "simple" liquids, and these anomalies are typically enhanced in supercooled water. While numerous models have been proposed, including the liquid-liquid critical point, the singularity-free…
We consider unsupervised learning methods for characterizing the disordered microscopic structure of supercooled liquids and glasses. Specifically, we perform dimensionality reduction of smooth structural descriptors that describe radial…
We introduce GlassMLP, a machine learning framework using physics-inspired structural input to predict the long-time dynamics in deeply supercooled liquids. We apply this deep neural network to atomistic models in 2D and 3D. Its performance…
We present an information-theoretic approach inspired by distributional clustering to assess the structural heterogeneity of particulate systems. Our method identifies communities of particles that share a similar local structure by…
Few questions in condensed matter science have proven as difficult to unravel as the interplay between structure and dynamics in supercooled liquids and glasses. The conundrum: close to the glass transition, the dynamics slow down…
Ab initio molecular dynamics simulations of liquid water under equilibrium ambient conditions, together with a novel energy decomposition analysis, have recently shown that a substantial fraction of water molecules exhibit a significant…
Liquid polymorphism is an intriguing phenomenon which has been found in a few single-component systems, the most famous being water. By supercooling liquid Te to more than 130 K below its melting point and performing simultaneous…
A large number of water models exists for molecular simulations. They differ in the ability to reproduce specific features of real water instead of others, like the correct temperature for the density maximum or the diffusion coefficient.…
We introduce a scheme based on machine learning and deep neural networks to model the environmental dependence of the electronic polarizability in insulating materials. Application to liquid water shows that training the network with a…
The expansiveness of compositional phase space is too vast to fully search using current theoretical tools for many emergent problems in condensed matter physics. The reliance on a deep chemical understanding is one method to identify local…
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…
The splitting of the principal peak in the structure factor of liquid water is commonly interpreted as evidence of a competition between two distinct local environments. Here, we show that this peak splitting arises from medium-range…
In a recent work we have briefly introduced a new structural index for water that, unlike previous indicators, was devised specifically for generic contexts beyond bulk conditions, making it suitable for hydration and nanoconfinement…
Twenty years ago Poole et al. (Nature 360, 324, 1992) suggested that the anomalous properties of supercooled water may be caused by a critical point that terminates a line of liquid-liquid separation of lower-density and higher-density…
Thermodynamics, introduced over two centuries ago, remains foundational to our understanding of physical, chemical, biological, and engineering systems. Its principles are traditionally grounded in the statistical mechanics framework, which…
Liquid water is well-known for its intriguing thermodynamic anomalies in the supercooled state. The phenomenological two-state models - based on the assumption of the existence of two types of competing local states (or, structures) in…
We review the available experimental information on the thermodynamic properties of supercooled ordinary and heavy water and demonstrate the possibility of modeling these thermodynamic properties on a theoretical basis. We show that by…
Recent experimental results suggest that metallic liquids universally exhibit a high-temperature dynamical crossover, which is correlated with the glass transition temperature ($T_{g}$). We demonstrate, using molecular dynamics results for…