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The environmental impacts of global warming driven by methane (CH4) emissions have catalyzed significant research initiatives in developing novel technologies that enable proactive and rapid detection of CH4. Several data-driven machine…
The aging sewer infrastructure in the U.S., covering 2.1 million kilometers, encounters increasing structural issues, resulting in around 75,000 yearly sanitary sewer overflows that present serious economic, environmental, and public health…
Fluids under nanoscale confinement differ -- and often dramatically -- from their bulk counterparts. A notorious feature of nanoconfined fluids is their inhomogeneous density profile along the confining dimension, which plays a key role in…
We present our findings of a large-scale screening for new synthesizable materials in five M-Sn binaries, M = Na, Ca, Cu, Pd, and Ag. The focus on these systems was motivated by the known richness of M-Sn properties with potential…
Deep Neural Networks (DNNs) share important similarities with structural glasses. Both have many degrees of freedom, and their dynamics are governed by a high-dimensional, non-convex landscape representing either the loss or energy,…
In computational materials science, a common means for predicting macroscopic (e.g., mechanical) properties of an alloy is to define a model using combinations of descriptors that depend on some material properties (elastic constants,…
The existence of a constant density of two-level systems (TLS) was proposed as the basis of some intriguing universal aspects of glasses at ultra-low temperatures. Here we ask whether their existence is necessary for explaining the…
The formation, properties and lifetime of secondary organic aerosols in the atmosphere are largely determined by gas-particle partitioning coefficients of the participating organic vapours. Since these coefficients are often difficult to…
Viscosity in the metallurgical and glass industry plays a fundamental role in its production processes, also in the area of geophysics. As its experimental measurement is financially expensive, also in terms of time, several mathematical…
Halide perovskites exhibit unpredictable properties in response to environmental stressors, due to several composition-dependent degradation mechanisms. In this work, we apply data visualization and machine learning (ML) techniques to…
Solid State Nuclear Magnetic Resonance (NMR) experiments allow characterizing the local structure and dynamics of oxide glasses and melts. Thanks to the development of new experiments, it now becomes possible to evidence not only the…
Viscosity ($\eta$) is one of the most important properties of disordered matter. The temperature-dependence of viscosity is used to adjust process variables for glass-making, from melting to annealing. The aim of this work was to develop a…
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…
In density functional theory, charge density is the core attribute of atomic systems from which all chemical properties can be derived. Machine learning methods are promising in significantly accelerating charge density prediction, yet…
Quaternary CaO-MgO-Al2O3-SiO2 glasses are important constituents of the Earth's lower crust and mantle, and they also have important industrial applications such as in metallurgical processes, concrete production and emerging low-CO2 cement…
The thermal conductivity of some orientational glasses of protonated C2H5OH and deuterated C2D5OD ethanol, cyclic substances (cyclohexanol C6H11OH, cyanocyclohexane C6H11CN, cyclohexene C6H10), and freon 112 (CFCl2)2 have been analyzed in…
The microphysical properties of ice crystals are important because they significantly alter the radiative properties and spatiotemporal distributions of clouds, which in turn strongly affect Earth's climate. However, it is challenging to…
The effect of cooling on the brittleness of glasses in general, and bulk metallic glasses (BMGs) in particular, is usually studied with continuously varying cooling rates; slower cooling rates lead to stiffer, harder, and more brittle…
Densified silica can be obtained by different pressure and temperature paths and for different stress conditions, hydrostatic or including shear. The density is usually the macroscopic parameter used to characterize the different compressed…
While molecular dynamics (MD) is a very useful computational method for atomistic simulations, modeling the interatomic interactions for reliable MD simulations of real materials has been a long-standing challenge. In 2007, Behler and…