Thermal Operators in Ising Percolation

We discuss a new cluster representation for the internal energy and the specific heat of the d-dimensional Ising model, obtained by studying the percolation mapping of an Ising model with an arbitrary set of antiferromagnetic links. Such a representation relates the thermal operators to the topological properties of the Fortuin-Kasteleyn clusters of Ising percolation and is a powerful tool to get new exact relations on the topological structure of FK clusters of the Ising model defined on an arbitrary graph.Comment: 17 pages, 2 figures. Improved version. Major changes in the text and in the notations. A missing term added in the specific heat representatio

Dynamic heterogeneities in attractive colloids

We study the formation of a colloidal gel by means of Molecular Dynamics simulations of a model for colloidal suspensions. A slowing down with gel-like features is observed at low temperatures and low volume fractions, due to the formation of persistent structures. We show that at low volume fraction the dynamic susceptibility, which describes dynamic heterogeneities, exhibits a large plateau, dominated by clusters of long living bonds. At higher volume fraction, where the effect of the crowding of the particles starts to be present, it crosses over towards a regime characterized by a peak. We introduce a suitable mean cluster size of clusters of monomers connected by "persistent" bonds which well describes the dynamic susceptibility.Comment: 4 pages, 4 figure

Irreversible Opinion Spreading on Scale-Free Networks

We study the dynamical and critical behavior of a model for irreversible opinion spreading on Barab\'asi-Albert (BA) scale-free networks by performing extensive Monte Carlo simulations. The opinion spreading within an inhomogeneous society is investigated by means of the magnetic Eden model, a nonequilibrium kinetic model for the growth of binary mixtures in contact with a thermal bath. The deposition dynamics, which is studied as a function of the degree of the occupied sites, shows evidence for the leading role played by hubs in the growth process. Systems of finite size grow either ordered or disordered, depending on the temperature. By means of standard finite-size scaling procedures, the effective order-disorder phase transitions are found to persist in the thermodynamic limit. This critical behavior, however, is absent in related equilibrium spin systems such as the Ising model on BA scale-free networks, which in the thermodynamic limit only displays a ferromagnetic phase. The dependence of these results on the degree exponent is also discussed for the case of uncorrelated scale-free networks.Comment: 9 pages, 10 figures; added results and discussion on uncorrelated scale-free networks; added references. To appear in PR

Pacman percolation: a model for enzyme gel degradation

We study a model for the gel degradation by an enzyme, where the gel is schematized as a cubic lattice, and the enzyme as a random walker, that cuts the bonds over which it passes. The model undergoes a (reverse) percolation transition, which for low density of enzymes falls in a universality class different from random percolation. In particular we have measured a gel fraction critical exponent beta=1.0+-0.1, in excellent agreement with experiments made on the real system.Comment: 4 pages, 7 eps figure

Estimates of multipolar coefficients to search for cosmic ray anisotropies with non-uniform or partial sky coverage

We study the possibility to extract the multipolar moments of an underlying distribution from a set of cosmic rays observed with non-uniform or even partial sky coverage. We show that if the degree is assumed to be upper bounded by $L$, each multipolar moment can be recovered whatever the coverage, but with a variance increasing exponentially with the bound $L$ if the coverage is zero somewhere. Despite this limitation, we show the possibility to test predictions of a model without any assumption on $L$ by building an estimate of the covariance matrix seen through the exposure function.Comment: 20 pages, 8 figure

Advertising and irreversible opinion spreading in complex social networks

Irreversible opinion spreading phenomena are studied on small-world and scale-free networks by means of the magnetic Eden model, a nonequilibrium kinetic model for the growth of binary mixtures in contact with a thermal bath. In this model, the opinion of an individual is affected by those of their acquaintances, but opinion changes (analogous to spin flips in an Ising-like model) are not allowed. We focus on the influence of advertising, which is represented by external magnetic fields. The interplay and competition between temperature and fields lead to order-disorder transitions, which are found to also depend on the link density and the topology of the complex network substrate. The effects of advertising campaigns with variable duration, as well as the best cost-effective strategies to achieve consensus within different scenarios, are also discussed.Comment: 20 pages, 11 figures. To appear in IJMP

Effects of Mass Media and Cultural Drift in a Model for Social Influence

In the context of an extension of Axelrod's model for social influence, we study the interplay and competition between the cultural drift, represented as random perturbations, and mass media, introduced by means of an external homogeneous field. Unlike previous studies [J. C. Gonz\'alez-Avella {\it et al}, Phys. Rev. E {\bf 72}, 065102(R) (2005)], the mass media coupling proposed here is capable of affecting the cultural traits of any individual in the society, including those who do not share any features with the external message. A noise-driven transition is found: for large noise rates, both the ordered (culturally polarized) phase and the disordered (culturally fragmented) phase are observed, while, for lower noise rates, the ordered phase prevails. In the former case, the external field is found to induce cultural ordering, a behavior opposite to that reported in previous studies using a different prescription for the mass media interaction. We compare the predictions of this model to statistical data measuring the impact of a mass media vasectomy promotion campaign in Brazil.Comment: 10 pages, 3 figures; minor changes; added references. To appear in IJMP

Static and dynamic heterogeneities in a model for irreversible gelation

We study the structure and the dynamics in the formation of irreversible gels by means of molecular dynamics simulation of a model system where the gelation transition is due to the random percolation of permanent bonds between neighboring particles. We analyze the heterogeneities of the dynamics in terms of the fluctuations of the intermediate scattering functions: In the sol phase close to the percolation threshold, we find that this dynamical susceptibility increases with the time until it reaches a plateau. At the gelation threshold this plateau scales as a function of the wave vector $k$ as $k^{\eta -2}$, with $\eta$ being related to the decay of the percolation pair connectedness function. At the lowest wave vector, approaching the gelation threshold it diverges with the same exponent $\gamma$ as the mean cluster size. These findings suggest an alternative way of measuring critical exponents in a system undergoing chemical gelation.Comment: 4 pages, 4 figure

Columnar and lamellar phases in attractive colloidal systems

In colloidal suspensions, the competition between attractive and repulsive interactions gives rise to a rich and complex phenomenology. Here, we study the equilibrium phase diagram of a model system using a DLVO interaction potential by means of molecular dynamics simulations and a thermodynamical approach. As a result, we find tubular and lamellar phases at low volume fraction. Such phases, extremely relevant for designing new materials, may be not easily observed in the experiments because of the long relaxation times and the presence of defects.Comment: 5 pages, 5 figure

Interplay between Ionization and Tautomerism in Bioactive β-Enamino Ester-Containing Cyclic Compounds: Study of Annulated 1,2,3,6-Tetrahydroazocine Derivatives

Depending on the chemical scaffold, the bioactive species could reflect the interplay between ionization and tautomerism, often complicated by the possibility to populate different conformational states in the case of flexible ligands. In this context, theoretical methods can be valuable to discern the role of these factors, as shown here for β-enamino esters of 1,2,3,6 tetrahydroazocino fused ring systems, some of which had proven to be suitable scaffolds for designing novel acetylcholinesterase inhibitors. The compounds investigated herein form two clusters with distinctive experimental pKa values (i.e., α,β-diesters and β-esters ranging within 6.1-7.3 and 8.2-9.0 pKa intervals, respectively), which implies a drastic difference in the most populated species at physiological conditions. While chemoinformatic tools did not provide a consistent description of the actual pKa values, the theoretical analysis performed for the protonated and neutral species of these compounds revealed a marked change in the tautomeric preference of the tetrahydroazocine moiety upon (de)protonation. Excellent agreement between calculated and experimental pKa values was found when the tautomeric preference of protonated and neutral species was considered. Overall, this study highlights the potential use of high-level computational methods to disclose the mutual influence between ionization, tautomerism and conformational preferences in multifunctional (bio)organic compounds