Search results for "Supercooling"

Computer Simulations of the Dynamics of Amorphous Silica

1999

We present the results of a large scale computer simulation we performed to investigate the dynamical properties of supercooled silica. We show that parallel supercomputers such as the CRAY-T3E are very well suited to solve these type of problems. We find that at low temperatures the transport properties such as the diffusion constants and the viscosity agree well with the experimental data. At high temperatures this simulation predicts that in the transport quantities significant deviations from the Arrhenius law should be observed. Finally we show that such types of simulations can be used to investigate also complex dynamical quantities, such as the dynamical structure factor, and that t…

Equilibrating Glassy Systems with Parallel Tempering

2001

We discuss the efficiency of the so-called parallel tempering method to equilibrate glassy systems also at low temperatures. The main focus is on two structural glass models, SiO2 and a Lennard-Jones system, but we also investigate a fully connected 10 state Potts-glass. By calculating the mean squared displacement of a tagged particle and the spin-autocorrelation function, we find that for these three glass-formers the parallel tempering method is indeed able to generate, at low temperatures, new independent configurations at a rate which is O(100) times faster than more traditional algorithms, such as molecular dynamics and single spin flip Monte Carlo dynamics. In addition we find that t…

Dielectric study of supercooled triphenylphosphite and butyronitrile: Comparison with a mesoscopic model

1996

Abstract Dielectric relaxation has been studied in the supercooled liquids triphenylphosphite (TPP) and butyrontrile (BN). BN is relatively strong according to Angell's classification and can be characterized by a fragility index m = 47. TPP, on the other hand, appears to be the most fragile non-polymeric liquid studied so far (m = 160). The dielectric response of the two glass-formers exhibits different degrees of non-exponentiality which is analyzed in terms of a mesoscopic model of dynamically correlated domains. The relation of this model to the strong versus fragile liquid classification scheme is discussed.

Dynamics of a Supercooled Lennard-Jones System: Qualitative and Quantitative Tests of Mode-Coupling Theory

1996

We present the results of a molecular dynamics computer simulation of a supercooled binary Lennard-Jones mixture. By investigating the temperature dependence of the diffusion constant and of the intermediate scattering function, we show that the ideal version of the mode-coupling theory of the glass transition is able to give a good qualitative description of the dynamics of this system. Using the partial structure factors, as determined from the simulation, as input, we solve the mode-coupling equations in the long time limit. From the comparison of the prediction of the theory for the critical temperature, the exponent parameter, the wave-vector dependence of the nonergodicity parameters …

Molecular dynamics simulations of colloids: Supercooled Yukawa systems

2007

We performed molecular dynamics simulations on one and two component Yukawa systems. Cooling the system down and inspecting pair distribution functions (pdf) and bond correlation functions (bcf) we found the one component system to crystallize into a bcc-like lattice rather than an fcc lattice which is the stable phase of the simulated system at low temperatures. Upon cooling the two component system freezes into a glassy state without exhibiting crystalline structure in pdf or bcf. We define particle excess functions which show that spacial fluctuations in the number density of particles of the different components decay quite slowly. Therefore we believe that a well defined state of the t…

Morphology of melt-crystallized linear polyethylene fractions and its dependence on molecular weight and crystallization temperature

1980

Replicas and thin-section electron microscopic studies were made of fractions of linear polyethylene covering the molecular weight range 2.78 × 104 to 6.0 × 106 for a variety of crystallizing conditions. Lamellar crystallites were found under all circumstances; and the supermolecular structure, or crystalline morphology, is in agreement with that previously reported from an analysis of the small-angle light-scattering patterns of the same samples under similar crystallization conditions. Details of the crystalline microstructure are also described, which range from truncated hollow pyramids which degenerate as the molecular weight or the undercooling are increased. From these results, it is…

Experimental Determination of Four-Time Stimulated Echoes in Liquids, Colloidal Suspensions, and Crystals

1998

Four-time stimulated echo experiments have been used to monitor the temporal evolution of the reorientation rates of deuterated molecules or colloidal suspensions. We present extended phase cycles for this seven-pulse experiment. In order to test its performance three vastly different materials are chosen. These include a crystal in which the molecules carry out well-defined 180 degrees flips and a supercooled liquid characterized by a distribution of jump angles centered around 10 degrees. As an example for rotational diffusion, data on a concentrated suspension of polystyrene spheres in a viscous medium are presented. Copyright 1998 Academic Press.

Dynamics of supercooled liquids and glassy solids

2001

Simulation of the glass transition in polymeric systems: Evidence for an underlying phase transition?

1998

Abstract The bond fluctuation model of polymer chains on sc lattices with an energy that favours long bonds can describe the slowing down of supercooled melts that approach the glass transition in qualitative similarity with various experiments. In this paper we focus on the question of whether there exists a correlation length that increases to large values when the temperature is lowered towards the glass transition. Two types of analysis are presented: firstly density oscillations near hard walls become long range, and the resulting correlation length becomes larger than the gyration radius, secondly oscillations in the pair correlation function in real space also become long range, and …

Photophysical Properties of Discotic Dibenzopyrenes

1997

Abstract The photophysical properties of three discogenic dibenzopyrenes substituted by eight pentyloxy (O5DPB), heptyloxy (O7DBPP) or decyloxy (O10DBP) side chains are studied in solution and thin films. It is shown that the absorption and fluorescence spectra of the columnar mesophases are clearly distinguishable from those of the corresponding crystalline phases, allowing the study of phase transitions. Thus, it is found that the shorter the lateral chain length, the slower the crystallisation process. For O5DBP, the supercooled mesophase is stable over a period of at least one year; it crystallises after cooling below the glassy transition. Such a behaviour gives rise to temperature con…