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F Varnik

Publications and source records attributed to F Varnik.

6 recordsLinked to original sources

Structural relaxation and rheological response of a driven amorphous system.

The interplay between the structural relaxation and the rheological response of a simple amorphous system {a 80:20 binary Lennard-Jones mixture [W. Kob and H. C. Andersen, Phys. Rev. Lett. 73, 1376 (1994)]} is studied via molecular dynamics simulations. In the quiescent state, the model is well known for its sluggish dynamics and a two step relaxation of correlation functions at low temperatures. An ideal glass transition temperature of Tc=0.435 has been identified in the previous studies via the analysis of the system's dynamics in the framework of the mode coupling theory of the glass transition [W. Kob and H. C. Andersen, Phys. Rev. E 51, 4626 (1995)]. In the present work, we focus on the question whether a signature of this ideal glass transition can also be found in the case where the system's dynamics is driven by a shear motion. Indeed, the following distinction in the structural relaxation is found: In the supercooled state, the structural relaxation is dominated by the shear at relatively high shear rates gamma, whereas at sufficiently low gamma the (shear-independent) equilibrium relaxation is recovered. In contrast to this, the structural relaxation of a glass is always driven by shear. This distinct behavior of the correlation functions is also reflected in the rheological response. In the supercooled state, the shear viscosity eta decreases with increasing shear rate (shear thinning) at high shear rates, but then converges toward a constant as the gamma is decreased below a (temperature-dependent) threshold value. Below Tc, on the other hand, the shear viscosity grows as eta proportional, etax 1/gamma, suggesting a divergence at gamma=0. Thus, within the accessible observation time window, a transition toward a nonergodic state seems to occur in the driven glass as the driving force approaches zero. As to the flow curves (stress versus shear rate), a plateau forms at low shear rates in the glassy phase. A consequence of this stress plateau for Poiseuille-type flows is demonstrated.

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A study of the static yield stress in a binary Lennard-Jones glass.

The stress-strain relations and the yield behavior of a model glass (a 80:20 binary Lennard-Jones mixture) is studied by means of molecular dynamics simulations. In a previous paper it was shown that, at temperatures below the glass transition temperature, Tg, the model exhibits shear banding under imposed shear. It was also suggested that this behavior is closely related to the existence of a (static) yield stress (under applied stress, the system does not flow until the stress sigma exceeds a threshold value sigmay). A thorough analysis of the static yield stress is presented via simulations under imposed stress. Furthermore, using steady shear simulations, the effect of physical aging, shear rate and temperature on the stress-strain relation is investigated. In particular, we find that the stress at the yield point (the "peak"-value of the stress-strain curve) exhibits a logarithmic dependence both on the imposed shear rate and on the "age" of the system in qualitative agreement with experiments on amorphous polymers, and on metallic glasses. In addition to the very observation of the yield stress which is an important feature seen in experiments on complex systems like pastes, dense colloidal suspensions and foams, further links between our model and soft glassy materials are found. An example is the existence of hysteresis loops in the system response to a varying imposed stress. Finally, we measure the static yield stress for our model and study its dependence on temperature. We find that for temperatures far below the mode coupling critical temperature of the model (Tc = 0.435 in Lennard-Jones units), sigmay decreases slowly upon heating followed by a stronger decrease as Tc is approached. We discuss the reliability of results on the static yield stress and give a criterion for its validity in terms of the time scales relevant to the problem.

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Shear localization in a model glass.

Using molecular dynamics simulations, we show that a simple model of a glassy material exhibits the shear localization phenomenon observed in many complex fluids. At low shear rates, the system separates into a fluidized shear band and an unsheared part. The two bands are characterized by a very different dynamics probed by a local intermediate scattering function. Furthermore, a stick-slip motion is observed at very small shear rates. Our results, which open the possibility of exploring complex rheological behavior using simulations, are compared to recent experiments on various soft glasses.

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Confinement effects on the slow dynamics of a supercooled polymer melt: Rouse modes and the incoherent scattering function.

Results of large-scale molecular-dynamics simulations of a supercooled polymer film are presented (F. Varnik, J. Baschnagel, K. Binder, J. Phys. IV 10, 239 (2000)). The dynamic and static properties of the system are studied for a wide range of film thicknesses (from 3 to about 55 times the bulk radius of gyration) and temperatures (from the normal liquid state to the supercooled region). The system is confined between two completely smooth and purely repulsive walls. Motivated by the previous results on the enhancement of the local relaxation dynamics due to the confinement (F. Varnik, J. Baschnagel, K. Binder, Eur. Phys. J. E 8, 175 (2002); Phys. Rev. E. 65, 021507 (2002)), we now study the effect of the walls on the dynamics of the Rouse modes. It has been reported from Monte Carlo studies of the Bond Fluctuation Model (BFM) that, contrary to the enhancement of the "cage dynamics" (exemplified by a faster relaxation of the incoherent scattering function in the film), Rouse modes exhibit a slower relaxation in the confined system (C. Mischler, J. Baschnagel, K. Binder, Adv. Colloid Interface Sci. 94, 197 (2001)). However, we do not observe such a discrepancy for our continuum model: At a given temperature, the relaxation of a given Rouse mode is faster in the film than in the bulk in accordance with the acceleration of the dynamics around the cage.

Computer Simulation↗

Reduction of the glass transition temperature in polymer films: a molecular-dynamics study.

We present results of molecular-dynamics simulations for a nonentangled polymer melt confined between two completely smooth and repulsive walls, interacting with inner particles via the potential U(wall)=(sigma/z)(9), where z=/z(particle)-z(wall) and sigma is (roughly) the monomer diameter. The influence of this confinement on the dynamic behavior of the melt is studied for various film thicknesses (wall-to-wall separations) D, ranging from about 3 to about 14 times the bulk radius of gyration. A comparison of the mean-square displacements in the film and in the bulk shows an acceleration of the dynamics due to the presence of the walls. This leads to a reduction of the critical temperature T(c) of the mode coupling theory with decreasing film thickness. Analyzing the same data by the Vogel-Fulcher-Tammann (VFT) equation, we also estimate the VFT temperature T0(D). The ratio T0(D)/T(bulk)(0) decreases for smaller D similarly to T(c)(D)/T(bulk)(c). These results are in qualitative agreement with that of the glass transition temperature observed in some experiments on supported polymer films.

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Static and dynamic properties of supercooled thin polymer films.

The dynamic and static properties of a supercooled (non-entangled) polymer melt are investigated via molecular-dynamics (MD) simulations. The system is confined between two completely smooth and purely repulsive walls. The wall-to-wall separation (film thickness), D, is varied from about 3 to about 14 times the bulk radius of gyration. Despite the geometric confinement, the supercooled films exhibit many qualitative features which were also observed in the bulk and could be analyzed in terms of mode-coupling theory (MCT). Examples are the two-step relaxation of the incoherent intermediate scattering function, the time-temperature superposition property of the late time alpha-process and the space-time factorization of the scattering function on the intermediate time scale of the MCT beta-process. An analysis of the temperature dependence of the alpha-relaxation time suggests that the critical temperature, T(c), of MCT decreases with D. If the confinement is not too strong ( D>or=10monomer diameter), the static structure factor of the film coincides with that of the bulk when compared for the same distance, T - T(c)( D), to the critical temperature. This suggests that T - T(c)( D) is an important temperature scale of our model both in the bulk and in the films.

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