Related papers: Multiscale Prediction of Polymer Relaxation Dynami…
Polymers near the glass transition temperature Tg often exhibit a breakdown of time-temperature-superposition (TTS), with chain relaxation times and viscosity exhibiting a weaker temperature dependence than segmental relaxation times. The…
Understanding the nature of glass transition, as well as precise estimation of the glass transition temperature for polymeric materials, remain open questions in both experimental and theoretical polymer sciences. We propose a data-driven…
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 this work, we present a new model for the interpretation of the local dynamic behavior and the mechanical reinforcement mechanism in polymer nanocomposites. The temperature dependence of the dynamics in the glassy region is described by…
The dynamics of polymer melts at the crossover between unentagled and entangled regimes is formalized here through an extension of the Cooperative Dynamics Generalized Langevin Equation (CDGLE) (\textit{J. Chem. Phys.} 110,7574 (1999)), by…
Soft matter materials and polymers are widely used in the controlled delivery of drugs. Simulation and modeling provide insight at the atomic scale enabling a level of control unavailable to experiments. We present a workflow protocol for…
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…
The glass transition temperature and its connection to statistical properties of confined and free-standing polymer films of varying thickness containing unentangled to highly entangled bead-spring chains are studied by molecular dynamics…
A simple and predictive model is put forward explaining the experimentally observed substantial shift of the glass transition temperature, Tg, of sufficiently thin polymer films. It focuses on the limit of small molecular weight, where…
The glass transition of supercooled fluids is a particular challenge for computer simulation, because the (longest) relaxation times increase by about 15 decades upon approaching the transition temperature T_g. Brute-force molecular…
Glass-forming liquids have only a modest tendency to crystallize and hence their dynamics can be studied even below the melting temperature. The relaxation dynamics of most of these liquids shows at a temperature $T_c$, somewhat above the…
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.…
We present results from Molecular Dynamics simulations of the thermal glass transition in a dense polymer melt. In previous work we compared the simulation data with the idealized version of mode coupling theory (MCT) and found that the…
Experimental studies of the glassy slowdown in molecular liquids indicate that the high-temperature activation energy $E_{\infty}$ of glass-forming liquids is directly related to their glass transition temperature $T_{\text{g}}$. To further…
We study the viscoelastic response of amorphous polymers using theory and simulations. By accounting for internal stresses and considering instantaneous normal modes (INMs) within athermal non-affine theory, we make parameter-free…
We combine the swap Monte Carlo algorithm to long multi-CPU molecular dynamics simulations to analyse the equilibrium relaxation dynamics of model supercooled liquids over a time window covering ten orders of magnitude for temperatures down…
Machine learning offers promising tools to develop surrogate models for polymer structure-property relations. Surrogate models can be built upon existing polymer data and are useful for rapidly predicting the properties of unknown polymers.…
The glass transition in amorphous poly(ethylene terephthalate) is studied by thermally stimulated depolarization currents (TSDC) and differential scanning calorimetry (DSC). The ability of TSDC to decompose a distributed relaxation, as the…
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 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…