Evaluation of configurational entropy of a model liquid from computer simulations

Computer simulations have been employed in recent years to evaluate the configurational entropy changes in model glass-forming liquids. We consider two methods, both of which involve the calculation of the `intra-basin' entropy as a means for obtaining the configurational entropy. The first method involves the evaluation of the intra-basin entropy from the vibrational frequencies of inherent structures, by making a harmonic approximation of the local potential energy topography. The second method employs simulations that confine the liquid within a localized region of configuration space by the imposition of constraints; apart from the choice of the constraints, no further assumptions are made. We compare the configurational entropies estimated for a model liquid (binary mixture of particles interacting {\it via} the Lennard-Jones potential) for a range of temperatures, at fixed density.Comment: 10 pages, 5 figures, Proceedings of "Unifying Concepts in Glass Physics" Trieste 1999 (to appear in J. Phys. Cond. Mat.

Liquid Limits: The Glass Transition and Liquid-Gas Spinodal Boundaries of Metastable Liquids

The liquid-gas spinodal and the glass transition define ultimate boundaries beyond which substances cannot exist as (stable or metastable) liquids. The relation between these limits is analyzed {\it via} computer simulations of a model liquid. The results obtained indicate that the liquid - gas spinodal and the glass transition lines intersect at a finite temperature, implying a glass - gas mechanical instability locus at low temperatures. The glass transition lines obtained by thermodynamic and dynamic criteria agree very well with each other.Comment: 5 pages, 4 figures, to appear in Phys. Rev. Let

Potential Energy Landscape Equation of State

Depth, number, and shape of the basins of the potential energy landscape are the key ingredients of the inherent structure thermodynamic formalism introduced by Stillinger and Weber [F. H. Stillinger and T. A. Weber, Phys. Rev. A 25, 978 (1982)]. Within this formalism, an equation of state based only on the volume dependence of these landscape properties is derived. Vibrational and configurational contributions to pressure are sorted out in a transparent way. Predictions are successfully compared with data from extensive molecular dynamics simulations of a simple model for the fragile liquid orthoterphenyl.Comment: RevTeX4, 4 pages, 5 figure

The Glass Transition and Liquid-Gas Spinodal Boundaries of Metastable Liquids

A liquid can exist under conditions of thermodynamic stability or metastability within boundaries defined by the liquid-gas spinodal and the glass transition line. The relationship between these boundaries has been investigated previously using computer simulations, the energy landscape formalism, and simplified model calculations. We calculate these stability boundaries semi-analytically for a model glass forming liquid, employing accurate liquid state theory and a first-principles approach to the glass transition. These boundaries intersect at a finite temperature, consistent with previous simulation-based studies.Comment: Minor text revisions. Fig.s 4, 5 update

Order statistics for d-dimensional diffusion processes

We present results for the ordered sequence of first passage times of arrival of N random walkers at a boundary in Euclidean spaces of d dimensions

Growth of TiO<SUB>2</SUB> nanoparticles in thermally evaporated fatty amine thin films by a method of ion entrapment

The synthesis of titania nanoparticles within thermally evaporated octadecylamine (ODA) thin films is described. Synthesis of the nanoparticles was achieved by electrostatically entrapping TiF62&#8722; ions in thin films of the fatty amine by a simple immersion technique followed by in-situ hydrolysis of the metal ions. Without any further heat treatment, it was observed that titania nanoparticles of the brookite polymorph were formed within the film. By this simple procedure, uniformly distributed fairly monodisperse titania nanoparticles of ca. 4 nm diameter were synthesized within the lipid matrix and investigated using a host of techniques

Origin for the enhanced copper spin echo decay rate in the pseudogap regime of the multilayer high-T_c cuprates

We report measurements of the anisotropy of the spin echo decay for the inner layer Cu site of the triple layer cuprate, Hg_0.8Re_0.2Ba_2Ca_2Cu_3O_8 (T_c=126 K) in the pseudogap T regime below T_pg ~ 170 K and the corresponding analysis for their interpretation. As the field alignment is varied, the shape of the decay curve changes from Gaussian (H_0 \parallel c) to single exponential (H_0 \perp c). The latter characterizes the decay caused by the fluctuations of adjacent Cu nuclear spins caused by their interactions with electron spins. The angular dependence of the second moment (T_{2M}^{-2} \equiv ) deduced from the decay curves indicates that T_{2M}^{-2} for H_0 \parallel c, which is identical to T_{2G}^{-2} (T_{2G} is the Gaussian component), is substantially enhanced, as seen in the pseudogap regime of the bilayer systems. Comparison of T_{2M}^{-2} between H_0 \parallel c and H_0 \perp c indicates that this enhancement is caused by electron spin correlations between the inner and the outer CuO_2 layers. These results provide the answer to the long-standing controversy regarding the opposite T dependences of (T_1T)^{-1} and T_{2G}^{-2} in the pseudogap regime of bi- and trilayer systems.Comment: 4 pages, 4 figure

Finite-Size Effects in a Supercooled Liquid

We study the influence of the system size on various static and dynamic properties of a supercooled binary Lennard-Jones liquid via computer simulations. In this way, we demonstrate that the treatment of systems as small as N=65 particles yields relevant results for the understanding of bulk properties. Especially, we find that a system of N=130 particles behaves basically as two non-interacting systems of half the size.Comment: Proceedings of the III Workshop on Non Equilibrium Phenomena in Supercooled Fluids, Glasses and Amorphous Materials, Sep 2002, Pis