Related papers: Multiscale Prediction of Polymer Relaxation Dynami…
Developing a deep understanding of macroscopic mechanical properties of amorphous systems which lack structural periodicity, has posed a key challenge, not only at the level of theory but also in molecular simulations. Despite significant…
An analytically tractable model is introduced which exhibits both, a glass--like freezing transition, and a collection of double--well configurations in its zero--temperature potential energy landscape. The latter are generally believed to…
This paper presents a systematic study of the application of convolutional neural networks (CNNs) as an efficient and versatile tool for the analysis of critical and low-temperature phase states in spin system models. The problem of…
Using mean-field approximations, this paper identifies a phase transition in a three-dimensional Electron Glass lattice model. The density of states of the eigenvalue distribution of the inverse susceptibility matrix is used to identify the…
We study the nature of the glass transition by cooling model atomistic glass formers at constant rate from a temperature above the onset of glassy dynamics to $T=0$. Motivated by the East model, a kinetically constrained lattice model with…
We examine enthalpy relaxation across the chalcogenide glass series GexSe1-x, prepared over close-by compositions using conventional melt-quenching technique. We estimate the timescale {\tau}(Tg) characterizing enthalpic relaxation near the…
We propose an efficient approach for simultaneous prediction of thermal and electronic transport properties in complex materials. Firstly, a highly efficient machine-learned neuroevolution potential is trained using reference data from…
Accurate prediction of polymer material properties through data-driven approaches greatly accelerates novel material development by reducing redundant experiments and trial-and-error processes. However, inevitable outliers in empirical…
We introduce a new quantity to probe the glass transition. This quantity is a linear generalized compressibility which depends solely on the positions of the particles. We have performed a molecular dynamics simulation on a glass forming…
We investigate by means of molecular dynamics simulation a coarse-grained polymer glass model focusing on (quasi-static and dynamical) shear-stress fluctuations as a function of temperature T and sampling time $\Delta t$. The linear…
We show that the relaxation dynamics near a glass transition with continuous ergodicity breaking can be endowed with a geometric interpretation based on percolation theory. At mean-field level this approach is consistent with the…
An undercooled liquid is unstable. The driving force of the glass transition at Tg is a change of the undercooled-liquid Gibbs free energy. The classical Gibbs free energy change for a crystal formation is completed including an enthalpy…
We simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric-isothermal ensemble. The viscosity of the liquid increases with pressure,…
Thin polymer films have striking dynamical properties that differ from their bulk counterparts. With the simple geometry of a stepped polymer film on a substrate, we probe mobility above and below the glass transition temperature…
Two coarse-grained models for polymer chains in dense glass-forming polymer melts are studied by computer simulation: the bond-fluctuation model on a simple cubic lattice, where a bond-length potential favors long bonds, is treated by…
If quenched fast enough, a liquid is able to avoid crystallization and will remain in a metastable supercooled state down to the glass transition, with an important increase in viscosity upon further cooling. There are important differences…
Polyamide 6,6 (PA66) is a key engineering polymer, whose unique mechanical properties arise from strong interchain hydrogen bonding. However, its hygroscopic nature makes it highly sensitive to water uptake, which markedly alters its…
The principle of dynamic equivalence between soft-sphere and hard-sphere fluids [Phys. Rev. E \textbf{68}, 011405 (2003)] is employed to describe the interplay of the effects of varying the density n, the temperature T, and the softness…
Glass-to-glass and liquid-to-liquid phase transitions were observed many years ago in bulk and confined water with or without applied pressure. It is shown that they result from the competition of two-liquid phases separated by an enthalpy…
We examine the structural relaxation of glassy materials at finite temperatures, considering the effect of activated rearrangements and long-range elastic interactions. Our three-dimensional mesoscopic relaxation model shows how the…