One-dimensional spin-anisotropic kinetic Ising model subject to quenched disorder

Large-scale Monte Carlo simulations are used to explore the effect of quenched disorder on one dimensional, non-equilibrium kinetic Ising models with locally broken spin symmetry, at zero temperature (the symmetry is broken through spin-flip rates that differ for '+' and '-' spins). The model is found to exhibit a continuous phase transition to an absorbing state. The associated critical behavior is studied at zero branching rate of kinks, through analysis spreading of '+' and '-' spins and, of the kink density. Impurities exert a strong effect on the critical behavior only for a particular choice of parameters, corresponding to the strongly spin-anisotropic kinetic Ising model introduced by Majumdar et al. Typically, disorder effects become evident for impurity strengths such that diffusion is nearly blocked. In this regime, the critical behavior is similar to that arising, for example, in the one-dimensional diluted contact process, with Griffiths-like behavior for the kink density. We find variable cluster exponents, which obey a hyperscaling relation, and are similar to those reported by Cafiero et al. We also show that the isotropic two-component AB -> 0 model is insensitive to reaction-disorder, and that only logarithmic corrections arise, induced by strong disorder in the diffusion rate.Comment: 10 pages, 13 figures. Final, accepted form in PRE, including a new table summarizing the molde

The regio- and stereoselective addition of dibromocarbene and dichlorocarbene onto β-himachalene

In this work we used DFT B3LYP/6-31G (d) to study the mechanism, the regio- and stereoselectivity of the [1+2] cycloaddition reaction between β-himachalene and dihalogenocarbene. Analysis of the reactivity indices and calculation of the activation energies of the transition states showed that this reaction is stereoselectives, the treatment of β-himachalene with one equivalent of dibromocarbene leads via an exothermic reaction to the formation of a single product P1 resulting from the attack of the most substituted double bond C6=C7 of β-himachalene. Treatment of product P1 with one equivalent of dichlorocarbene leads, again via an exothermic reaction, to formation of the two products P3 and P4, but dibromocarbene does not react with the product P1 due to the high activation energy of this reaction

A theoretical investigation of the reactivity and regioselectivity of triterpene derivatives using difference local index, Parr functions.

A theoretical study of the reactivity and regioselectivity of thiosemicarbazide (TSC) condensation toward some carbonyl triterpenes was carried out using density functional theory with B3LYP/6-31G(d,p). The relative reactivity of these systems was rationalized by means of the global electrophilicity index. Positional selectivity, namely C3, C7 and C11, were evaluated using difference index Rk, Parr functions and difference of Parr function. The present study showed that the experimental results of the relative reactivity and regioselectivity of these reactions were correctly predicted using difference index Rk, Parr functions and difference of Parr function

Understanding the Regioselectivity and Reactivity of Friedel–Crafts benzoylation Using Parr Functions

A theoretical study of the reactivity and regioselectivity of some aromatic compounds in electrophilic aromatic substitution is carried out at the B3LYP/6-31G(d) computational level. The relative reactivity of these systems is rationalized by means of the global nucleophilicity index proposed by Domingo’s group. The positional selectivity, namely o, m or p, is predicted by means of the local nucleophilicity indices [Parr fonctions]. The present study shows that the experimental trends of the relative reactivities and regioselectivities of these reactions are correctly predicted using Parr fonctions

Reaction-diffusion processes in zero transverse dimensions as toy models for high-energy QCD

We examine numerically different zero-dimensional reaction-diffusion processes as candidate toy models for high-energy QCD evolution. Of the models examined -- Reggeon Field Theory, Directed Percolation and Reversible Processes -- only the latter shows the behaviour commonly expected, namely an increase of the scattering amplitude with increasing rapidity. Further, we find that increasing recombination terms, quantum loops and the heuristic inclusion of a running of the couplings, generically slow down the evolution.Comment: 17 pages, 7 figure

A theoretical study of regio and stereoselectivity nitration of thymol and carvacrol using DFT approach

This work is a detailed theoretical study of the nitration aromatic substitution reactions of thymol and carvacrol. In this process, a mixture of nitric and sulfuric acids is used to produce the nitronium agent NO2+. The computational calculations were performed at the Gaussian 09 using the DFT approaches. The first task of the computing study was to determine the optimized geometry of these compounds using the Becke three-parameter hybrid exchange functional and the Lee-Yang-Parr correlation functional (B3LYP) with the 6-311+G (d, p) basis set. Geometry optimization calculations have been carried out to find the global and local minima for reactants and intermediates, respectively, and to locate the saddle points for the transition states. The vibration frequencies have been calculated in order to check the character of the stationary points obtained after the geometry optimization. It is expected only positive frequencies for reactants, intermediates and products, but only one negative imaginary frequency for transition states.The analysis of the nucleophilic fk- Fukui Function and Pk- Parr functions allows characterising the C4 carbon atom as the most nucleophilic center of thymol and carvacrol, in clear agreement with the regioselectivity obtained. Calculation of activation energies, analysis of the potential energy surface and the Gibbs free energy indicates that this reaction takes place through a two-step mechanism

Absorbing state phase transitions with a non-accessible vacuum

We analyze from the renormalization group perspective a universality class of reaction-diffusion systems with absorbing states. It describes models where the vacuum state is not accessible, as the set of reactions $2 A \to A$ together with creation processes of the form $A \to n A$ with $n \geq 2$. This class includes the (exactly solvable in one-dimension) {\it reversible} model $2 A \leftrightarrow A$ as a particular example, as well as many other {\it non-reversible} reactions, proving that reversibility is not the main feature of this class as previously thought. By using field theoretical techniques we show that the critical point appears at zero creation-rate (in accordance with exact results), and it is controlled by the well known pair-coagulation renormalization group fixed point, with non-trivial exactly computable critical exponents in any dimension. Finally, we report on Monte-Carlo simulations, confirming all field theoretical predictions in one and two dimensions for various reversible and non-reversible models.Comment: 6 pages. 3 Figures. Final version as published in J.Stat.Mec

Mean-field analysis of the q-voter model on networks

We present a detailed investigation of the behavior of the nonlinear q-voter model for opinion dynamics. At the mean-field level we derive analytically, for any value of the number q of agents involved in the elementary update, the phase diagram, the exit probability and the consensus time at the transition point. The mean-field formalism is extended to the case that the interaction pattern is given by generic heterogeneous networks. We finally discuss the case of random regular networks and compare analytical results with simulations.Comment: 20 pages, 10 figure

Women’s health and well-being in low-income formal and informal neighbourhoods on the eve of the armed conflict in Aleppo

Objectives To explore how married women living in low-income formal and informal neighbourhoods in Aleppo, Syria, perceived the effects of neighbourhood on their health and well-being, and the relevance of these findings to future urban rebuilding policies post-conflict. Methods Semi-structured interviews were undertaken with eighteen married women living in informal or socioeconomically disadvantaged formal neighbourhoods in Aleppo in 2011, a year before the armed conflict caused massive destruction in all these neighbourhoods. Results Our findings suggest that the experience of neighbourhood social characteristics is even more critical to women’s sense of well-being than environmental conditions and physical infrastructure. Most prominent was the positive influence of social support on well-being. Conclusions The significance of this study lies, first, in its timing, before the widespread destruction of both formal and informal neighbourhoods in Aleppo and, second, and in its indication of the views of women who lived in marginalised communities on what neighbourhood characteristics mattered to them. Further research post-conflict needs to explore how decisions on urban rebuilding are made and their likely influence on health and well-being

Nonequilibrium wetting

When a nonequilibrium growing interface in the presence of a wall is considered a nonequilibrium wetting transition may take place. This transition can be studied trough Langevin equations or discrete growth models. In the first case, the Kardar-Parisi-Zhang equation, which defines a very robust universality class for nonequilibrium moving interfaces, with a soft-wall potential is considered. While in the second, microscopic models, in the corresponding universality class, with evaporation and deposition of particles in the presence of hard-wall are studied. Equilibrium wetting is related to a particular case of the problem, it corresponds to the Edwards-Wilkinson equation with a potential in the continuum approach or to the fulfillment of detailed balance in the microscopic models. In this review we present the analytical and numerical methods used to investigate the problem and the very rich behavior that is observed with them.Comment: Review, 36 pages, 16 figure