Related papers: Recent MD Results on Supercooled Thin Polymer Film…
Very thin elastic sheets, even at zero temperature, exhibit nonlinear elastic response by virtue of their dominant bending modes. Their behavior is even richer at finite temperature. Here we use molecular dynamics (MD) to study the…
A molecular dynamics simulation is performed for a supercooled liquid of rigid diatomic molecules. The time-dependent self and collective density correlators of the molecular centers of mass are determined and compared with the predictions…
Systems with a high degree of size polydispersity are becoming standard in the computational study of deeply supercooled liquids. In this work we perform a systematic analysis of continuously polydisperse fluids as a function of the degree…
By means of computer simulations and solution of the equations of the Mode Coupling Theory (MCT), we investigate the role of the intramolecular barriers on several dynamic aspects of non-entangled polymers. The investigated dynamic range…
We study the effects of time-dependent substrate/film temperature in the deposition of a mesoscopically thick film using a statistical model that accounts for diffusion of adatoms without lateral neighbors whose coefficients depend on an…
We use dissipative particle dynamics (DPD) simulations to study the effect of shear on domain morphology and kinetics of microphase separating critical diblock copolymer (BCP) bulk melts. The melt is confined within two parallel solid walls…
Whereas the first part of this paper dealt with the relaxation in the beta-regime, this part investigates the final (alpha) relaxation of a simulated polymer melt consisting of short non-entangled chains above the critical temperature Tc of…
The complex behavior of confined fluids arising due to a competition between layering and local packing can be disentangled by considering quasi-confined liquids, where periodic boundary conditions along the confining direction restore…
We present mode-coupling equations for the description of the slow dynamics observed in supercooled molecular liquids close to the glass transition. The mode-coupling theory (MCT) originally formulated to study the slow relaxation in simple…
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…
We report on quantitative comparisons between simulation results of a bead-spring model and mode-coupling theory calculations for the structural and conformational dynamics of a supercooled, unentangled polymer melt. We find…
Recent experiments have demonstrated that the glass transition temperature of thin polymer films can be shifted as compared to the same polymer in the bulk, the amplitude and the sign of this effect depending on the interaction between the…
Numerical solutions of the mode-coupling theory (MCT) equations for a hard-sphere fluid confined between two parallel hard walls are elaborated. The governing equations feature multiple parallel relaxation channels which significantly…
We present molecular dynamics simulations of a simple model for polymer melts with intramolecular barriers. We investigate structural relaxation as a function of the barrier strength. Dynamic correlators can be consistently analyzed within…
We present the results of a Molecular Dynamics computer simulation of a binary Lennard-Jones liquid confined in a narrow pore. The surface of the pore has an amorphous structure similar to that of the confined liquid. We find that the…
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…
The miniaturization of electronic devices has led to the prominence, in technological applications, of ultra-thin films with a thickness ranging from a few tens of nanometers to just about 1-2 nanometers. While these materials are still…
We have investigated the reduction of the glass transition temperature, $T_g$, for thin supported films of particularly small molecular weight ($M_W$ = 2 kg/mol) polystyrene, and found good agreement with earlier studies on larger…
Using molecular dynamics simulations we investigate the relaxation dynamics of a supercooled liquid close to a rough as well as close to a smooth wall. For the former situation the relaxation times increase strongly with decreasing distance…
We develop the Elastically Collective Nonlinear Langevin Equation theory to investigate, for the first time, glassy dynamics in capped metallic glass thin films. Finite-size effects on the spatial gradient of structural relaxation time and…