Related papers: Bridging Machine Learning and Glassy Dynamics Theo…
Searching for the ideal glass transition, we exploit the ability of glassy polymer films to explore low energy states in remarkably short time scales. We use 30 nm thick polystyrene (PS) films, which in the supercooled state basically…
A directed polymer is considered on a flat substrate with randomly located parallel ridges. It prefers to lie inside wide regions between the ridges. When the transversel width $W=\exp(\lambda L^{1/3})$ is exponential in the longitudinal…
We present a molecular dynamics study of the influence of knot complexity and molecular mass on glass formation upon cooling in knotted ring polymer melts. We find that cooperative motion, rigidity, and glassy dynamics can be tuned over a…
Machine learning (ML) approaches have shown promising results for predicting molecular properties relevant for chemical process design. However, they are often limited by scarce experimental property data and lack thermodynamic consistency.…
Estimating the free energy, as well as other thermodynamic observables, is a key task in lattice field theories. Recently, it has been pointed out that deep generative models can be used in this context [1]. Crucially, these models allow…
The development by machine learning of models predicting materials' properties usually requires the use of a large number of consistent data for training. However, quality experimental datasets are not always available or self-consistent.…
The high cooling rate needed for preparing the metallic glass (MG) makes the nonequilibrium nature of glass formation more prominent and requires a better quenching technique than ever before. Here, we formulate the cooling process in an…
A universal dynamical crossover temperature, Tcr, in glassy liquids, associated with the {\alpha}-\b{eta} bifurcation temperature, TB, has been observed in dielectric spectroscopy and other experiments. Tcr lies significantly above the…
Epoxy polymers are widely used due to their multifunctional properties, but machine learning (ML) applications remain limited owing to their complex 3D molecular structure, multi-component nature, and lack of curated datasets. Existing ML…
Copolymerization is commonly employed to tune polymers' glass formation and improve properties such as ion conductivity and adhesion. Classically, mixing rules such as the Fox equation are employed to explain glass transition temperature…
We have connected the dynamic fragility, namely the rapidity of the relaxation time increase upon temperature reduction, to the excess entropy and heat capacity of a large number of glass-forming polymers. The connection was obtained in a…
Chemical structure has been long recognized to greatly influence polymer glass formation, but a general molecular theory that predicts how chemical structure determines the properties of glass-forming polymers has been slow to develop.…
Quantitative descriptions of the structure-thermal property correlation have been a bottleneck in designing materials with superb thermal properties. In the past decade, the first-principles phonon calculations using density functional…
We provide a theoretical perspective on the glass transition in molecular liquids at thermal equilibrium, on the spatially heterogeneous and aging dynamics of disordered materials, and on the rheology of soft glassy materials. We start with…
We generalize the force-level, microscopic, Nonlinear Langevin Equation (NLE) theory and its elastically collective generalization (ECNLE theory) of activated dynamics in bulk spherical particle liquids to address the influence of random…
At temperatures well below their glass transition, the deformation properties of bulk metallic glasses are characterised by a sharp transition from elasticity to plasticity, a reproducible yield stress, and an approximately linear decrease…
One of the most exciting applications of artificial intelligence (AI) is automated scientific discovery based on previously amassed data, coupled with restrictions provided by known physical principles, including symmetries and conservation…
The glass transition, extensively studied in dense fluids, polymers, or colloids, corresponds to a dramatic evolution of equilibrium transport coefficients upon a modest change of control parameter, like temperature or pressure. A similar…
Using density-functional molecular dynamics simulations we analyzed the cooling-rate effects on the physical properties of GeS$_2$ chalcogenide glasses. Liquid samples were cooled linearly in time according to $T(t) = T_0 - \gamma t$ where…
The efficient and economical exploitation of polymers with high thermal conductivity is essential to solve the issue of heat dissipation in organic devices. Currently, the experimental preparation of functional thermal conductivity polymers…