Related papers: Learning glass transition temperatures via dimensi…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…
We use molecular dynamics computer simulations to investigate a critical temperature T_c for a dynamical glass transition as proposed by the mode-coupling theory (MCT) of dense liquids in a glass forming Ni_{0.8}Zr_{0.2}-system. The…
We present computer simulations of a simple bead-spring model for polymer melts with intramolecular barriers. By systematically tuning the strength of the barriers, we investigate their role on the glass transition. Dynamic observables are…
In recent years, Artificial Intelligence techniques have proved to be very successful when applied to problems in physical sciences. Here we apply an unsupervised Machine Learning (ML) algorithm called Principal Component Analysis (PCA) as…
Vitrimer is an emerging class of sustainable polymers with self-healing capabilities enabled by dynamic covalent adaptive networks. However, their limited molecular diversity constrains their property space and potential applications.…
The present study explores combining machine learning (ML) algorithms with standard optical diagnostics (such as time-integrated emission spectroscopy and imaging) to accurately predict operating conditions and assess the emission…
We present results of molecular dynamics (MD) simulations for a non-entangled polymer melt confined between two completely smooth and repulsive walls, interacting with inner particles via the potential $U_{\rm wall}\myeq (\sigma/z)^9$,…
Accessing the thermal transport properties of glasses is a major issue for the design of production strategies of glass industry, as well as for the plethora of applications and devices where glasses are employed. From the computational…
The diffusion coefficients of Ni DNi and Zr DZr, and also the critical temperature Tc of the system, as results of data analysis from Molecular Dynamics (MD) Simulation, are presented. An NpT-Ensemble of 648 atoms is simulated in a Box with…
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…
An analysis of the glass transition of four materials with similar chemical structures is performed: PET, PEN and two PET/PEN blends (90/10 and 70/30 w/w). During the melt processing of the blends transesterification reactions yield block…
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…
The glass transition temperature $T_g$ and the temperature $T_{\alpha}$ corresponding to the peak in the dielectric loss due to the $\alpha$-process have been simultaneously determined as functions of film thickness $d$ through dielectric…
With the advent of powerful computer simulation techniques, it is time to move from the widely used knowledge-guided empirical methods to approaches driven by data science, mainly machine learning algorithms. We investigated the predictive…
Machine learning (ML) models for predicting gas permeability through polymers have traditionally relied on experimental data. While these models exhibit robustness within familiar chemical domains, reliability wanes when applied to new…
We have obtained effective medium theory (EMT) interatomic potential parameters suitable for studying Cu-Mg metallic glasses. We present thermodynamic and structural results from simulations of such glasses over a range of compositions. We…
The prediction of product translational, vibrational, and rotational energy distributions for arbitrary initial conditions for reactive atom+diatom collisions is of considerable practical interest in atmospheric re-entry. Due to the large…
Using two extremely different models of glass formers in two and three dimensions we demonstrate how to encode the subtle changes in the geometric rearrangement of particles during the scenario of the glass transition. We construct a…
The glass transition is a long-standing unsolved problem in materials science. For polymers, our understanding of glass-formation is particularly poor due to the added complexity of chain connectivity and flexibility; structural relaxation…
The standard method to determine the transition temperature (Tg) of glass transition is the jump in the specific heat. Despite this importance, standard theory for this jump is lacking. The difficulties encompass from lack of proper…