Materials Literature
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Experimental solubilities are reported for anthracene dissolved in ternary methyl tert -butyl ether + 1-propanol + 2,2,4-trimethylpentane, methyl tert -butyl ether + 2-propanol + 2,2,4-trimethylpentane, methyl tert -butyl ether + 1-butanol + 2,2,4-trimethylpentane, methyl tert -butyl ether + 2-butanol + 2,2,4-trimethy…
The traditional strategy for dealing with slow dynamics is summarized. Direct application of this strategy to supercooled liquids and glasses gives rise to problems. Two types of reduced description, namely, microcanonical and canonical versions of dynamical density functional theories, are explained. The non-equilibr…
A picture for thermodynamics of the glassy state is introduced. It assumes that one extra parameter, the effective temperature, is needed to describe the glassy state. This explains the classical paradoxes concerning the Ehrenfest relations and the Prigogine-Defay ratio. As a second part, the approach connects the res…
ADVERTISEMENT RETURN TO ISSUEPREVNoteNEXTSynthesis, Characterization, and Properties of a Lithium 21-Thiaporphyrin ComplexAndreas Gebauer, Joseph A. R. Schmidt, and John ArnoldView Author Information Department of Chemistry, University of California, Berkeley, California 94720 Cite this: Inorg. Chem. 2000, 39, 15, 342…
In principle, liquid layers between bubbles can be stabilized by a coating of fine solid particles even in the absence of surface-active agents in the liquid. Theoretical modeling of a two-dimensional liquid layer between bubbles containing one row of solid particles suggests that in three dimensions such a layer woul…
Using molecular dynamics computer simulations we investigate the out-of-equilibrium dynamics of a Lennard-Jones system after a quench from a high temperature to one below the glass transition temperature. By studying the radial distribution function we obtain evidence that during the aging the system is very close to…
The intermediate neglect of differential overlap-based (INDO-based) sum-over-states (SOS) perturbution theory and the density functional theory (DFT) are used to explore the effect of a spin-crossover phenomenon on the quadratic molecular NLO response ( β ) of an Fe II L complex in which the H 2 L ligand is obtained f…
This paper reports results of molecular dynamics simulations for a glassy polymer melt consisting of short, non-entangled chains. The temperature region studied covers the supercooled state of the melt above the mode-coupling critical temperature. The analysis focuses on the interplay of simple-liquid and polymer-spec…
In many interesting physical settings, such as the vulcanization of rubber, the introduction of permanent random constraints between the constituents of a homogeneous fluid can cause a phase transition to a random solid state. In this random solid state, particles are permanently but randomly localized in space, and a…
A statistical mechanical approach to granular material is proposed. Using lattice models from standard statistical mechanics and results from a mean-field replica approach we find a jamming transition in granular media closely related to the glass transition in supercooled liquids. These models reproduce the logarithm…
We propose that the salient feature to be explained about the glass transition of supercooled liquids is the temperature-controlled super-Arrhenius activated nature of the viscous slowing down, more strikingly seen in weakly bonded, fragile systems. In the light of this observation, the relevance of simple models of s…
A formally exact set of equations is derived for the description of non-equilibrium phenomena exhibited by classical liquids and glasses. With the help of a non-equilibrium projection operator formalism, the correlation functions and fluctuation propagators are expressed in terms of memory functions and time-dependent…
A scenario for systems with slow dynamics is characterised by stating that there are several temperatures coexisting in the sample, with a single temperature shared by all observables at each (widely separate) time-scale. In preparation for the study of granular rheology, we show within this framework that glassy syst…
The thermodynamics of glass-forming systems can be expressed in terms of the density of inherent structures, which correspond to the minima of the potential energy landscape. In previous work this approach has been applied to Lennard-Jones-type systems, yielding a density of inherent structures which to a very good ap…
Three 3-fold symmetric rigid backbone phenylacetylene nitrile molecules have been prepared to which one to six hydroxy side chains have been attached. These molecules were cocrystallized with silver(I) trifluoromethanesulfonate (triflate) to form microcrystalline porous solids. X-ray powder data show that all three cr…
The coupling model, based on fundamental properties of nonintegrable Hamiltonian systems (chaos), captures one important aspect of the many-body relaxation dynamics, namely the existence of a temperature insensitive crossover time, t c , when in its neighbourhood the fast independent relaxation of an individual unit a…
Four natural amino acids with hydrophobic nonpolar side group (alanine, phenylalanine, proline, and methionine) were examined and their activity on hydroxyapatite, HAP, crystallization was assessed. The method used was the constant composition technique, at low supersaturation levels. Crystallization took place exclus…
Several members of the RNase A superfamily are endowed with antitumor activity, showing selective cytotoxicity toward tumor cell lines. One of these is onconase, the smallest member of the superfamily, which at present is undergoing phase-III clinical trials as an antitumor drug. Our investigation focused on other int…
In this article we review the thermodynamics of liquids in the framework of the inherent-structure formalism. We then present calculations of the distribution of the basins in the potential energy of a binary Lennard-Jones mixture as a function of temperature. The comparison between the numerical data and the theoreti…
Band gaps in polythiophene ( T ) and the related polymers with a fused benzene ring ( TB, polythieno[3,4- b ]benzene) or a fused pyrazine ring ( TN, polythieno[3,4- b ]pyrazine) have been computed using a variety of methods. Geometries of oligomers up to octamers (AM1) and up to tetramers (B3LYP/6-31G*) have been opti…