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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,…
The deformation kinetics for glassy solid helium confined in microscopic domain at very low temperature regime was investigated using a transition-rate model considering the shear thinning behavior which means, once material being subjected…
Below the onset temperature $T_\text{o}$, the equilibrium relaxation time of most glass-forming liquids exhibits glassy dynamics characterized by super-Arrhenius temperature dependence. In this supercooled regime, the relaxation dynamics…
We study how solidification of model freely rotating polymers under athermal quasistatic compression varies with their bond angle $\theta_0$. All systems undergo two discrete, first-order-like transitions: entanglement at $\phi =…
A simple model of a glass former fluid, consisting of a bidisperse mixture of penetrable spheres is studied. The model shows a transition from fragile to strong behavior as temperature is reduced. This transition is driven by the…
The immense dependence of the glass transition temperature $T_g$ on molecular weight $M$ is one of the most fundamentally and practically important features of polymer glass formation. Here, we report on molecular dynamics simulation of…
We present simulation results for a model polymer melt, consisting of short, nonentangled chains, in the supercooled state. The analysis focuses on the monomer dynamics, which is monitored by the incoherent intermediate scattering function.…
Molecular dynamics simulations are used to investigate the conformations of a single polymer chain, represented by the Kremer-Grest bead-spring model, in a solution with a Lennard-Jones liquid as the solvent when the interaction strength…
In this paper we focus on the mechanical properties of oligomeric glasses (waxes), employing a microscopic model that provides, via numerical simulations, information about the shear modulus of such materials, the failure mechanism via…
We have investigated the nature of the dynamical behaviour in low autocorrelation binary sequences. These models do have a glass transition $T_G$ of a purely dynamical nature. Above the glass transition the dynamics is not fully ergodic and…
Computer simulations of yielding of glasses under shear have typically been performed under constant volume, strain controlled protocols. However, volumetric effects, such as the dilatancy associated with plastic rearrangements, and the…
When a liquid is cooled below its melting temperature it usually crystallizes. However, if the quenching rate is fast enough, it is possible that the system remains in a disordered state, progressively losing its fluidity upon further…
We study long polymer chains in a poor solvent, confined to the space between two parallel hard walls. The walls are energetically neutral and pose only a geometric constraint which changes the properties of the coil-globule (or…
Dewetting of thin polystyrene films deposited onto silicone wafers at temperatures close to the glass transition exhibits unusual dynamics and front morphologies. Here, we present a new theoretical approach of these phenomena taking into…
We address the interesting temperature range of a glass forming system where the mechanical properties are intermediate between those of a liquid and a solid. We employ an efficient Monte-Carlo method to calculate the elastic moduli, and…
Within the shoving model of the glass transition, the relaxation time and the viscosity are related to the local cage rigidity. This approach can be extended down to the atomic-level in terms of the interatomic interaction, or potential of…
By taking advantage of the molecular weight dependence of the glass transition of polymers and their ability to form perfectly miscible blends, we propose a way to modify the fragility of a system, from fragile to strong, keeping the same…
The interplay between the structural relaxation and the rheological response of a binary LJ glass former is studied via MD simulations. In the quiescent state, the model is well known for its sluggish dynamics and a two step relaxation of…
We show that non-entangled polymers display an elastic-like behaviour at a macroscopic scale (probed at some 0.100 mm thickness) up to at least hundred degrees above the glass transition temperature. This observation, found under…
A fundamental problem of glass transition is to explain the jump of heat capacity at the glass transition temperature $T_g$ without asserting the existence of a distinct solid glass phase. This problem is also common to other disordered…