An investigation of the SCOZA for narrow square-well potentials and in the sticky limit

We present a study of the self consistent Ornstein-Zernike approximation (SCOZA) for square-well (SW) potentials of narrow width delta. The main purpose of this investigation is to elucidate whether in the limit delta --> 0, the SCOZA predicts a finite value for the second virial coefficient at the critical temperature B2(Tc), and whether this theory can lead to an improvement of the approximate Percus-Yevick solution of the sticky hard-sphere (SHS) model due to Baxter [R. J. Baxter, J. Chem. Phys. 49, 2770 (1968)]. For SW of non vanishing delta, the difficulties due to the influence of the boundary condition at high density already encountered in an earlier investigation [E. Schoell-Paschinger, A. L. Benavides, and R. Castaneda-Priego, J. Chem. Phys. 123, 234513 (2005)] prevented us from obtaining reliable results for delta < 0.1. In the sticky limit this difficulty can be circumvented, but then the SCOZA fails to predict a liquid-vapor transition. The picture that emerges from this study is that for delta --> 0, the SCOZA does not fulfill the expected prediction of a constant B2(Tc) [M. G. Noro and D. Frenkel, J. Chem. Phys. 113, 2941 (2000)], and that for thermodynamic consistency to be usefully exploited in this regime, one should probably go beyond the Ornstein-Zernike ansatz.Comment: 40 pages, 13 figures. Previous Sec. 2 on the Yukawa potential has been removed. Only the square-well potential is considered in this versio

Effective interactions and phase behavior of colloidal dispersions.

The thesis deals with a number topics concerning the equilibrium properties and the phase behavior of colloidal suspensions, a class of physical systems that have attracted a broad interest during the last few decades, serving both as a valuable test bench for ideas in condensed matter physics and as building blocks for novel materials. An emphasis is placed on the notion of effective interaction, which enables the construction of simple models that are studied by use of theory and computer simulation. The questions addressed include the thermodynamics of particles interacting through a short-ranged attraction, fluctuation-induced (critical Casimir) forces, and the effect of polydispersity on the freezing transition of charged colloids

Catálogo Taxonômico da Fauna do Brasil: setting the baseline knowledge on the animal diversity in Brazil

The limited temporal completeness and taxonomic accuracy of species lists, made available in a traditional manner in scientific publications, has always represented a problem. These lists are invariably limited to a few taxonomic groups and do not represent up-to-date knowledge of all species and classifications. In this context, the Brazilian megadiverse fauna is no exception, and the Catálogo Taxonômico da Fauna do Brasil (CTFB) (http://fauna.jbrj.gov.br/), made public in 2015, represents a database on biodiversity anchored on a list of valid and expertly recognized scientific names of animals in Brazil. The CTFB is updated in near real time by a team of more than 800 specialists. By January 1, 2024, the CTFB compiled 133,691 nominal species, with 125,138 that were considered valid. Most of the valid species were arthropods (82.3%, with more than 102,000 species) and chordates (7.69%, with over 11,000 species). These taxa were followed by a cluster composed of Mollusca (3,567 species), Platyhelminthes (2,292 species), Annelida (1,833 species), and Nematoda (1,447 species). All remaining groups had less than 1,000 species reported in Brazil, with Cnidaria (831 species), Porifera (628 species), Rotifera (606 species), and Bryozoa (520 species) representing those with more than 500 species. Analysis of the CTFB database can facilitate and direct efforts towards the discovery of new species in Brazil, but it is also fundamental in providing the best available list of valid nominal species to users, including those in science, health, conservation efforts, and any initiative involving animals. The importance of the CTFB is evidenced by the elevated number of citations in the scientific literature in diverse areas of biology, law, anthropology, education, forensic science, and veterinary science, among others

An investigation of SCOZA for narrow square-well potentials and in the sticky limit

We present a study of the self-consistent Ornstein-Zernike approximation (SCOZA) for square-well (SW) potentials of narrow width . The main purpose of this investigation is to elucidate whether, in the limit 0, the SCOZA predicts a finite value for the second virial coefficient at the critical temperature B2(Tc), and whether this theory can lead to an improvement of the approximate Percus-Yevick solution of the sticky hard-sphere (SHS) model due to Baxter [J. Chem. Phys. 49, 2770 (1968)]. For the SW of non-vanishing , the difficulties due to the influence of the boundary condition at high density, already encountered in an earlier investigation by Scholl-Paschinger et al. [J. Chem. Phys. 123, 234513 (2005)], prevented us from obtaining reliable results for 0.1. In the sticky limit, this difficulty can be circumvented, but then the SCOZA fails to predict a liquid-vapor transition. The picture that emerges from this study is that, for 0, the SCOZA does not fulfill the expected prediction of a constant B2(Tc) [J. Chem. Phys. 113, 2941 (2000)], and that, for thermodynamic consistency to be usefully exploited in this regime, one should probably go beyond the Ornstein-Zernike ansatz

Dynamical Heterogeneity in the Supercooled Liquid State of the Phase Change Material GeTe

A contending technology for nonvolatile memories of the next generation is based on a remarkable property of chalcogenide alloys known as phase change materials, namely their ability to undergo a fast and reversible transition between the amorphous and crystalline phases upon heating. The fast crystallization has been ascribed to the persistence of a high atomic mobility in the supercooled liquid phase, down to temperatures close to the glass transition. In this work we unravel the atomistic, structural origin of this feature in the supercooled liquid state of GeTe, a prototypical phase change compound, by means of molecular dynamic simulations. To this end, we employed an interatomic potential based on a neural network framework, which allows simulating thousands of atoms for tens of ns by keeping an accuracy close to that of the underlying first-principles framework. Our findings demonstrate that the high atomic mobility is related to the presence of clusters of slow and fast moving atoms. The latter contain a large fraction of chains of homopolar Ge–Ge bonds, which at low temperatures have a tendency to move by discontinuous cage-jump rearrangements. This structural fingerprint of dynamical heterogeneity provides an explanation of the breakdown of the Stokes–Einstein relation in GeTe, which is the ultimate origin of the fast crystallization of phase change materials exploited in the devices