Search results for "Glass transition"
showing 10 items of 372 documents
Specific Heat of Amorphous Silica within the Harmonic Approximation
1999
We investigate to what extent the specific heat of amorphous silica can be calculated within the harmonic approximation. For this we use molecular dynamics computer simulations to calculate, for a simple silica model (the BKS potential), the velocity autocorrelation function and hence an effective density of states g(ν). We find that the harmonic approximation is valid for temperatures below 300 K but starts to break down at higher temperatures. We show that, to obtain a reliable description of the low-frequency part of g(ν), i.e., where the boson peak is observed, it is essential to use large systems for the simulations and small cooling rates to quench the samples. We find that the calcul…
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 …
Glass transition in 1,4-polybutadiene: Mode-coupling theory analysis of molecular dynamics simulations using a chemically realistic model.
2006
We present molecular dynamics simulations of the glass transition in a chemically realistic model of 1,4-polybutadiene (PBD). Around 40 K above the calorimetric glass transition of this polymer the simulations reveal a well-developed two-stage relaxation of all correlation functions. We have analyzed the time-scale separation between vibrational degrees of freedom (subpicosecond dynamics) and the alpha relaxation behavior (nanosecond to microsecond dynamics) using the predictions of mode-coupling theory (MCT). Our value for the mode-coupling critical temperature Tc agrees perfectly with prior experimental estimates for PBD. The predictions of MCT for the scaling behavior of the so-called be…
Influence of chain length on the molecular dynamics of an aliphatic ionene
1998
An aliphatic random copolymer ionene (a cationic polyelectrolyte with N + in the repeat unit), was fractionated with the continuous polymer fractionation and investigated for its molecular weight dependent properties. The fractions were analyzed with GPC and capillary viscometry for their molecular weight. Glass transition temperatures were determined with DSC and a strong molecular weight dependence was observed, but no influence in the ionic conductivity was observed. The temperature dependency of ionic conductivity in ionenes is described.
Influence of data treatment on the shape of 2H NMR T1 curves
1993
A new interpretation of 2H T1 data of glass-forming systems in the range of the range of the caloric glass transition temperature has been proposed. It is shown that with the traditional treatment of the data the timescale of structural relaxation has an influence on the observed spin-lattice relaxation times. Avoiding this problem with a different treatment of the experimental data, it is possible to compare the 2H T1 data directly with corresponding 1H data.
The effect of silica nanoparticles on the morphology, mechanical properties and thermal degradation kinetics of polycarbonate
2012
Abstract Polycarbonate/silica nanocomposites with different silica quantities were prepared by a melt compounding method. The effect of silica amount, in the range 1–5 wt.%, on the morphology, mechanical properties and thermal degradation kinetics of polycarbonate (PC) was investigated. Clusters of silica nanoparticles were well dispersed in the polycarbonate whose structure remained amorphous. NMR results showed intermolecular interactions involving the carbonyl groups of different polymeric chains which did not affect the intramolecular rotational motions. The presence of the lowest silica content showed a decrease in the storage and loss moduli below the glass transition temperature, pro…
Incorporation of Silica Nanospherical Particles in Epoxy–Amine Crosslinked Materials II. Dynamic Mechanical Measurements of Epoxy Matrix-Silica Nanoc…
2009
The mechanical strengths of epoxy composites reinforced with silica nanospheres, unfunctionalised or functionalised with either amine or epoxy groups, increase up to a proportion of 5 wt.% of filler, as reflected in a study of the shear storage modulus carried out in dynamic mechanical analysis. This improvement is observed in both glassy and rubbery states, moderately affecting the glass transition temperature of the material. From this percentage of strengthening substance the mechanical properties begin to deteriorate, but keeping (up to 10 wt.% of strengthening material), a greater storage modulus in shear than that of the pristine epoxy resin. A trend can be discerned as the percentag…
Dynamic Mechanical Measurements of Epoxy Matrix-Silica Nanocomposites II
2009
The mechanical properties of epoxy-silica nanocomposites have been studied; the silica nanosphere fillers used were un-functionalised, functionalised with amine, with epoxy, or a mixture of both kinds. Dynamic mechanical analysis measurements revealed an increase in the shear storage modulus, for all samples with a filler content of 3–5%. Improvements were observed in the glassy and rubbery states, without affecting the glass transition temperature of the materials. Above these strengthening percentages, the mechanical properties began to deteriorate, but in all cases they remained superior to those of the pristine epoxy resin. For low strengthening percentages, samples reinforced with bot…
Solubility and diffusion of nitrogen in maltodextrin/protein tablets.
2002
The gas transport properties of compacted tablets consisting of an amorphous mixture of maltodextrin and sodium caseinate were studied by dissolving nitrogen gas in the tablets and then determining the gas release over time as a function of temperature and water activity. Gas was dissolved in the tablet matrix by heating the tablets under pressure, generally to temperatures above the glass transition temperature of the matrix, holding them at these conditions for a specified time and then rapidly cooling them while maintaining the external pressure. The solubility of nitrogen was found to be largely determined by the free volume of the matrix, which in turn can be influenced to some degree …