Pair correlation function of short-ranged square-well fluids

We have performed extensive Monte Carlo simulations in the canonical (NVT) ensemble of the pair correlation function for square-well fluids with well widths $\lambda-1$ ranging from 0.1 to 1.0, in units of the diameter $\sigma$ of the particles. For each one of these widths, several densities $\rho$ and temperatures $T$ in the ranges $0.1\leq\rho\sigma^3\leq 0.8$ and $T_c(\lambda)\lesssim T\lesssim 3T_c(\lambda)$, where $T_c(\lambda)$ is the critical temperature, have been considered. The simulation data are used to examine the performance of two analytical theories in predicting the structure of these fluids: the perturbation theory proposed by Tang and Lu [Y. Tang and B. C.-Y. Lu, J. Chem. Phys. {\bf 100}, 3079, 6665 (1994)] and the non-perturbative model proposed by two of us [S. B. Yuste and A. Santos, J. Chem. Phys. {\bf 101}, 2355 (1994)]. It is observed that both theories complement each other, as the latter theory works well for short ranges and/or moderate densities, while the former theory does for long ranges and high densities.Comment: 10 pages, 10 figure

Heat capacity of square-well fluids of variable width

We have obtained by Monte Carlo NVT simulations the constant-volume excess heat capacity of square-well fluids for several temperatures, densities and potential widths. Heat capacity is a thermodynamic property much more sensitive to the accuracy of a theory than other thermodynamic quantities, such as the compressibility factor. This is illustrated by comparing the reported simulation data for the heat capacity with the theoretical predictions given by the Barker-Henderson perturbation theory as well as with those given by a non-perturbative theoretical model based on Baxter's solution of the Percus-Yevick integral equation for sticky hard spheres. Both theories give accurate predictions for the equation of state. By contrast, it is found that the Barker-Henderson theory strongly underestimates the excess heat capacity for low to moderate temperatures, whereas a much better agreement between theory and simulation is achieved with the non-perturbative theoretical model, particularly for small well widths, although the accuracy of the latter worsens for high densities and low temperatures, as the well width increases.Comment: 11 pages, 4 figures; figures now include additional perturbation data; to be published in Mol. Phy

Third-order thermodynamic perturbation theory for effective potentials that model complex fluids

We have performed Monte Carlo simulations to obtain the thermodynamic properties of fluids with two kinds of hard-core plus attractive-tail or oscillatory potentials. One of them is the square-well potential with small well width. The other is a model potential with oscillatory and decaying tail. Both model potentials are suitable for modeling the effective potential arising in complex fluids and fluid mixtures with extremely-large-size asymmetry, as is the case of the solvent-induced depletion interactions in colloidal dispersions. For the former potential, the compressibility factor, the excess energy, the constant-volume excess heat capacity, and the chemical potential have been obtained. For the second model potential only the first two of these quantities have been obtained. The simulations cover the whole density range for the fluid phase and several temperatures. These simulation data have been used to test the performance of a third-order thermodynamic perturbation theory (TPT) recently developed by one of us [ S. Zhou Phys. Rev. E 74 031119 (2006)] as compared with the well-known second-order TPT based on the macroscopic compressibility approximation due to Barker and Henderson. It is found that the first of these theories provides much better accuracy than the second one for all thermodynamic properties analyzed for the two effective potential models

Synovial inflammation in an experimental model of metabolic syndrome in the rabbit

Objetivo: Analizar el efecto del síndrome metabólico (SM) sobre la inflamación sinovial en un modelo experimental en conejo. Material y métodos: Se probaron tres intervenciones dietéticas diferentes para inducir un modelo experimental de SM, en 21 conejos New Zealand hembra, de 8 meses de edad: 1) alimentación con dieta enriquecida con 1% de colesterol y 3% de aceite de cacahuete y agua ad libitum; 2) alimentación con dieta normal y agua con 30% de fructosa ad libitum; 3) alimentación con dieta enriquecida con 1% de colesterol y 3% de aceite de cacahuete y agua con 30% de fructosa ad limitum. Los animales se dejaron evolucionar durante 12 semanas y se hizo un seguimiento semanal de peso, glucosa basal, colesterol HDL, triglicéridos. Tras el sacrificio, se tomaron muestras de membrana sinovial para cuantificar el infiltrado macrofágico sinovial mediante inmunohistoquímica. Resultados: La única intervención dietética con la que conseguimos inducir alteraciones asociadas al SM en los conejos fue alimentándolos con una dieta hiperlipémica. Estos animales, además de presentar hiperglucemia y dislipemia, tenían un infiltrado macrofágico sinovial mayor que el del grupo control. Conclusión: La alimentación con dieta hiperlipémica induce alteraciones típicas del SM en el conejo, acompañadas de un aumento del infiltrado macrofágico sinovial, lo que sugiere que el macrófago podría desempeñar un papel importante en el inicio y/o la progresión de la artrosis descrita que se asocia con el SMObjetive: To analyze the effect of metabolic syndrome (MS) upon synovial inflammation in an experimental model in the rabbit. Material and methodology: Three different diets were used to induce an experimental model of MS in 21 female New Zealand rabbits (aged 8 months): 1) diet enriched with 1% cholesterol and 3% peanut oil, with water, ad libitum; 2) normal diet, with water, and 30% fructose, ad libitum; 3) diet enriched with 1% cholesterol and 3% peanut oil, with water, and 30% fructose, ad libitum. The animals were followed-up on for 12 weeks, with weekly monitoring of body weight, basal glucose, HDL-cholesterol and triglycerides. Following sacrifice, synovial membrane samples were collected to quantify the synovial macrophage infiltrate using immunohistochemical techniques. Results: The only diet to induce alterations associated with MS in the rabbits was the hyperlipidemic diet. These animals, in addition to presenting hyperglycemia and dyslipidemia, showed greater synovial macrophage infiltration than the control group. Conclusion: A hyperlipidemic diet induces alterations typical of MS in the rabbit, accompanied by an increase in synovial macrophage infiltrationEsta investigación ha sido financiada por FUNDACIÓN MAPFR

Molecular structure of uranium carbides: Isomers of UC3

In this article, the most relevant isomers of uranium tricarbide are studied through quantum chemical methods. It is found that the most stable isomer has a fan geometry in which the uranium atom is bonded to a quasilinear C3 unit. Both, a rhombic and a ring CU(C2) structures are found about 104–125 kJ/mol higher in energy. Other possible isomers including linear geometries are located even higher. For each structure, we provide predictions for those molecular properties (vibrational frequencies, IR intensities, dipole moments) that could eventually help in their experimental detection. We also discuss the possible routes for the formation of the different UC3 isomers as well as the bonding situation by means of a topological analysis of the electron densityFil: Zalazar, Maria Fernanda. Universidad Nacional del Nordeste. Facultad de Cs.exactas Naturales y Agrimensura. Departamento de Quimica. Laboratorio de Estructura Molecular y Propiedades; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Rayon, Victor M.. Universidad de Valladolid. Facultad de Ciencias; EspañaFil: Largo, Antonio. Universidad de Valladolid. Facultad de Ciencias; Españ

Sustainable solutions for the construction sector: integration of secondary raw materials in the production cycle of concrete

The construction industry is one of the largest consumers of raw materials and energy and one of the highest contributor to green-houses gases emissions. In order to become more sustainable it needs to reduce the use of both raw materials and energy, thus lim-iting its environmental impact. Developing novel technologies to integrate secondary raw materials (i.e. lightweight recycled aggre-gates and alkali activated “cementless” binders - geopolymers) in the production cycle of concrete is an all-inclusive solution to im-prove both sustainability and cost-efficiency of construction industry. SUS-CON “SUStainable, Innovative and Energy-Efficiency CONcrete, based on the integration of all-waste materials” is an European project (duration 2012-2015), which aim was the inte-gration of secondary raw materials in the production cycle of concrete, thus resulting in innovative, sustainable and cost-effective building solutions. This paper presents the main outcomes related to the successful scaling-up of SUS-CON concrete solutions in traditional production plants. Two European industrial concrete producers have been involved, to design and produce both pre-cast components (blocks and panels) and ready-mixed concrete. Recycled polyurethane foams and mixed plastics were used as aggre-gates, PFA (Pulverized Fuel Ash, a by-product of coal fuelled power plants) and GGBS (Ground Granulated Blast furnace Slag, a by-product of iron and steel industries) as binders. Eventually, the installation of SUS-CON concrete solutions on real buildings has been demonstrated, with the construction of three mock-ups located in Europe (Spain, Turkey and Romania

Influence of polydispersity on the critical parameters of an effective potential model for asymmetric hard sphere mixtures

We report a Monte Carlo simulation study of the properties of highly asymmetric binary hard sphere mixtures. This system is treated within an effective fluid approximation in which the large particles interact through a depletion potential (R. Roth {\em et al}, Phys. Rev. E{\bf 62} 5360 (2000)) designed to capture the effects of a virtual sea of small particles. We generalize this depletion potential to include the effects of explicit size dispersity in the large particles and consider the case in which the particle diameters are distributed according to a Schulz form having degree of polydispersity 14%. The resulting alteration (with respect to the monodisperse limit) of the metastable fluid-fluid critical point parameters is determined for two values of the ratio of the diameters of the small and large particles: $q\equiv\sigma_s/\bar\sigma_b=0.1$ and $q=0.05$. We find that inclusion of polydispersity moves the critical point to lower reservoir volume fractions of the small particles and high volume fractions of the large ones. The estimated critical point parameters are found to be in good agreement with those predicted by a generalized corresponding states argument which provides a link to the known critical adhesion parameter of the adhesive hard sphere model. Finite-size scaling estimates of the cluster percolation line in the one phase fluid region indicate that inclusion of polydispersity moves the critical point deeper into the percolating regime. This suggests that phase separation is more likely to be preempted by dynamical arrest in polydisperse systems.Comment: 11 pages, 10 figure

Identification of structural brain alterations in adolescents with depressive symptomatology

Introduction: Depressive symptoms can emerge as early as childhood and may lead to adverse situations in adulthood. Studies have examined structural brain alternations in individuals with depressive symptoms, but findings remain inconclusive. Furthermore, previous studies have focused on adults or used a categorical approach to assess depression. The current study looks to identify grey matter volumes (GMV) that predict depressive symptomatology across a clinically concerning sample of adolescents. Methods: Structural MRI data were collected from 338 clinically concerning adolescents (mean age = 15.30 SD=2.07; mean IQ = 101.01 SD=12.43; 132 F). Depression symptoms were indexed via the Mood and Feelings Questionnaire (MFQ). Freesurfer was used to parcellate the brain into 68 cortical regions and 14 subcortical regions. GMV was extracted from all 82 brain areas. Multiple linear regression was used to look at the relationship between MFQ scores and region-specific GMV parameter. Follow up regressions were conducted to look at potential effects of psychiatric diagnoses and medication intake. Results: Our regression analysis produced a significant model (R2 = 0.446, F(86, 251) = 2.348, p \u3c 0.001). Specifically, there was a negative association between GMV of the left parahippocampal (B = -0.203, p = 0.005), right rostral anterior cingulate (B = -0.162, p = 0.049), and right frontal pole (B = -0.147, p = 0.039) and a positive association between GMV of the left bank of the superior temporal sulcus (B = 0.173, p = 0.029). Follow up analyses produced results proximal to the main analysis. Conclusions: Altered regional brain volumes may serve as biomarkers for the development of depressive symptoms during adolescence. These findings suggest a homogeneity of altered cortical structures in adolescents with depressive symptoms