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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…
We study a schematic mode-coupling model in which the ideal glass transition is cut off by a decay of the quadratic coupling constant in the memory function. (Such a decay, on a time scale tau_I, has been suggested as the likely consequence…
We measure the local yield stress, at the scale of small atomic regions, in a deeply quenched two-dimensional glass model undergoing shear banding in response to athermal quasistatic (AQS) deformation. We find that the occurrence of…
We represent a theory of polymer gelation as an analogue of liquid-glass transition in which elastic fields of stress and strain shear components appear spontaneously as a consequence of the cross-linking of macromolecules. This…
The structural relaxation, potential energy states, and mechanical properties of a model glass subjected to thermal cycling are investigated using molecular dynamics simulations. We study a non-additive binary mixture which is annealed with…
The influence of strain amplitude, glass stability and thermal fluctuations on shear band formation and yielding transition is studied using molecular dynamics simulations. The model binary mixture is first gradually cooled below the glass…
We study in detail the predictions of various theoretical approaches, in particular mode-coupling theory (MCT) and kinetically constrained models (KCMs), concerning the time, temperature, and wavevector dependence of multi-point correlation…
The nonlinear rheological properties of dense suspensions are discussed within simplified models, suggested by a recent first principles approach to the model of Brownian particles in a constant-velocity-gradient solvent flow. Shear…
We report extensive molecular-dynamics simulation results for binary mixtures of hard spheres for different size disparities and different mixing percentages,for packing fractions up to 0.605 and over a characteristic time interval spanning…
Using molecular dynamics simulation of a polymer glass model we investigate free-standing polymer films focusing on the in-plane shear modulus $\mu$ and the corresponding shear-stress relaxation modulus $G(t)$ as functions of temperature…
The binary Voronoi mixture is a fluid model whose interactions are local and many-body. Here we perform molecular-dynamics (MD) simulations of an equimolar mixture that is weakly polydisperse and additive. For the first time we study the…
We show that the long time tail of the shear stress autocorrelation, whose growth at large supercooling is responsible for the apparent divergence of the shear viscosity, is a direct result of a residual shear stress in the structures…
Steady simple shear flow of a low-density binary mixture of inelastic smooth hard spheres is studied in the context of the Boltzmann equation. This equation is solved by using two different and complementary approaches: a Sonine polynomial…
Using extensive numerical simulations, we investigate the flow behaviour of a model glass-forming binary mixture whose constituent particles have a large size ratio. The rheological response to applied shear is studied in the regime where…
Simulations of the structure and dynamics of fluid films confined to a thickness of a few molecular diameters are described. Confining walls introduce layering and in-plane order in the adjacent fluid. The latter is essential to transfer of…
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…
The shear-transformation-zone (STZ) theory of plastic deformation in glass-forming materials is reformulated in light of recent progress in understanding the roles played the effective disorder temperature and entropy flow in nonequilibrium…
We study the influence of composition changes on the glass transition of binary hard disc and hard sphere mixtures in the framework of mode coupling theory. We derive a general expression for the slope of a glass transition line. Applied to…
The rheology of molecular brushes remains challenging to control due to the multiple length scales and relaxation processes involved and the lack of direct observation of molecular conformation during flow. We use molecular dynamics…
We consider two schematic models of glasses subjected to oscillatory shear deformation, motivated by the observations, in computer simulations of a model glass, of a nonequilibrium transition from a localized to a diffusive regime as the…