Modeling the structure and thermodynamics of multicomponent and polydisperse hard-sphere dispersions with continuous potentials.

A model system of identical particles interacting via a hard-sphere potential is essential in condensed matter physics; it helps to understand in and out of equilibrium phenomena in complex fluids, such as colloidal dispersions. Yet, most of the fixed time-step algorithms to study the transport properties of those systems have drawbacks due to the mathematical nature of the interparticle potential. Because of this, mapping a hard-sphere potential onto a soft potential has been recently proposed [Báez et al., J. Chem. Phys. 149, 164907 (2018)]. More specifically, using the second virial coefficient criterion, one can set a route to estimate the parameters of the soft potential that accurately reproduces the thermodynamic properties of a monocomponent hard-sphere system. However, real colloidal dispersions are multicomponent or polydisperse, making it important to find an efficient way to extend the potential model for dealing with such kind of many-body systems. In this paper, we report on the extension and applicability of the second virial coefficient criterion to build a description that correctly captures the phenomenology of both multicomponent and polydisperse hard-sphere dispersions. To assess the accuracy of the continuous potentials, we compare the structure of soft polydisperse systems with their hard-core counterpart. We also contrast the structural and thermodynamic properties of soft binary mixtures with those obtained through mean-field approximations and the Ornstein-Zernike equation for the two-component hard-sphere dispersion.

Obtention of biodiesel through an enzymatic two-step process. Study of its performance and characteristic emissions.

We describe the enzymatic synthesis of biodiesel from waste cooking oil (WCO) in a two-step production process: hydrolysis of WCO, followed by acid-catalyzed esterification of free fatty acids (FFAs). Among the three commercial enzymes evaluated, the inexpensive lipase Lipex® 100L supported on Lewatit® VP OC 1600 produced the best overall biodiesel yield (96.3%). Finally, we assessed the combustion efficiency of the obtained biodiesel and its blends. All blends tested presented lower emissions of CO and HC compared to diesel. The NOx emissions were higher due to biodiesel's high volatility and viscosity. The cost of biodiesel production was calculated using the process described.

Determining depletion interactions by contracting forces.

Depletion forces are fundamental for determining the phase behavior of a vast number of materials and colloidal dispersions and have been used for the manipulation of in- and out-of-equilibrium thermodynamic states. The entropic nature of depletion forces is well understood; however, most theoretical approaches, and also molecular simulations, work quantitatively at moderate size ratios in much diluted systems since large size asymmetries and high particle concentrations are difficult to deal with. The existing approaches for integrating out the degrees of freedom of the depletant species may fail under these extreme physical conditions. Thus, the main goal of this contribution is to introduce a general physical formulation for obtaining the depletion forces even in those cases where the concentration of all species is relevant. We show that the contraction of the bare forces uniquely determines depletion interactions. Our formulation is tested by studying depletion forces in binary and ternary colloidal mixtures. We report here results for dense systems with total packing fractions of 45% and 55%. Our results open up the possibility of finding an efficient route to determine effective interactions at a finite concentration, even under non-equilibrium thermodynamic conditions.

Soft representation of the square-well and square-shoulder potentials to be used in Brownian and molecular dynamics simulations.

The discrete hard-sphere (HS), square-well (SW), and square-shoulder (SS) potentials have become the battle horse of molecular and complex fluids because they contain the basic elements to describe the thermodynamic, structural, and transport properties of both types of fluids. The mathematical simplicity of these discrete potentials allows us to obtain some analytical results despite the nature and complexity of the modeled systems. However, the divergent forces arising at the potential discontinuities may lead to severe issues when discrete potentials are used in computer simulations with uniform time steps. One of the few routes to avoid these technical problems is to replace the discrete potentials with continuous and differentiable forms built under strict physical criteria to capture the correct phenomenology. The match of the second virial coefficient between the discrete and the soft potentials has recently been successfully used to construct a continuous representation that mimics some physical properties of HSs (Báezet al2018J. Chem. Phys.149164907). In this paper, we report an extension of this idea to construct soft representations of the discrete SW and SS potentials. We assess the accuracy of the resulting soft potential by studying structural and thermodynamic properties of the modeled systems by using extensive Brownian and molecular dynamics computer simulations. Besides, Monte Carlo results for the original discrete potentials are used as benchmark. We have also implemented the discrete interaction models and their soft counterparts within the integral equations theory of liquids, finding that the most widely used approximations predict almost identical results for both potentials.

Competing interactions in the depletion forces of ternary colloidal mixtures.

Depletion interactions between colloidal particles surrounded by smaller depletants are typically characterized by a strong attraction at contact and a moderately repulsive barrier in front of it that extends at distances similar to the size of the depletants; the appearance and height of the barrier basically depend on the concentration and, therefore, the correlation between depletants. From a thermodynamic point of view, the former can drive the system to phase separation or toward non-equilibrium states, such as gel-like states, but its effects on both local and global properties may be controlled by the latter, which acts as a kind of entropic gate. However, the latter has not been entirely analyzed and understood within the context of colloidal mixtures mainly driven by entropy. In this contribution, we present a systematic study of depletion forces in ternary mixtures of hard spherical particles with two species of depletants, in two and three dimensions. We focus the discussion on how the composition of the depletants becomes the main physical parameter that drives the competition between the attractive well and the repulsive barrier. Our results are obtained by means of the integral equation theory of depletion forces and techniques of contraction of the description adapted to molecular dynamics computer simulations.

Actualizando los abordajes socioculturales de la obesidad: propuestas a partir de Hacking, Bourdieu y Foucault / Updating the sociocultural approaches to obesity: proposals from Hacking, Bourdieu and Foucault / Atualizando abordagens socioculturais da obesidade: propostas baseadas em Hacking, Bourdieu e Foucault

Resumen El aumento de las tasas de obesidad y sus consecuencias negativas, tanto individuales como colectivas, reclama la necesidad de nuevos enfoques científicos, que permitan un abordaje multidisciplinar que integre los factores biológicos y socioculturales, explorando en profundidad tanto los aspectos objetivos como subjetivos de este problema. En este sentido, en el presente trabajo proponemos un conjunto de reflexiones teóricas, que puedan servir como marco crítico de actualización de las aportaciones de corte sociocultural en los debates científicos sobre la obesidad y el sobrepeso. Para ello, primero revisaremos las principales características de los enfoques biológico y sociocultural sobre el tema. Y después pasaremos a proponer dicho conjunto de reflexiones, realizando un análisis de los conceptos de tres teóricos sociales de corte crítico, vistos como modelos potencialmente fértiles pero poco usados en este tipo de tema por distintos motivos.

Abstract The increase in obesity rates and their negative consequences, both individually and collectively, call for the need for new scientific approaches, which allow for a multidisciplinary approach that integrates the biological and sociocultural, exploring in depth both aspects objectives as subjective of this problem. In this connection, in this work we propose a set of theoretical reflections, which can serve as a critical framework for updating sociocultural contributions to the scientific debates on obesity and overweight. In order to that first we will review the main characteristics of the biological and sociocultural approaches on the subject. And then we will propose this set of reflections, performing an analysis of the concepts of three critical social theorists, seen as potentially fruitful but little used models in this type of subject by different reasons.

Resumo O aumento das taxas de obesidade e suas consequências negativas, tanto individuais como coletivas, exigem novos enfoques científicos que permitam uma abordagem multidisciplinar que integre fatores biológicos e socioculturais, explorando em profundidade tanto aspectos objetivos como subjetivos desse problema. Neste sentido, no presente trabalho propomos um conjunto de reflexões teóricas que pode servir de marco crítico atualizado de contribuições de corte sociocultural para ou debate científico sobre obesidade e sobrepeso. Para isso, primeiro revisaremos as principais características dos enfoques biológicos e socioculturais deste tema. Depois, passaremos a propor este conjunto de reflexões, realizando uma análise dos conceitos de três teóricos sociais de corte crítico, vistos como modelos potencialmente frutífero que, no entanto, por diferentes motivos, são pouco utilizados nesta temática.

Study of the analytical performance at different concentrations of hematological parameters using Spanish EQAS data.

Background External quality assessment programs are one of the currently available tools to evaluate the analytical performance of clinical laboratories, where the measurement error (ME) obtained can be compared with quality specifications to evaluate possible deviations. The objective of this work was to analyze the ME behavior over the analytical range to assess the need to establish concentration-dependent specifications. Methods A total of 389,000 results from 585 laboratories and 2628 analyzers were collected from the Spanish external quality assessment schemes (EQAS) in hematology during the years 2015-2016. The parameters evaluated included white blood cells, red blood cells, hemoglobin, hematocrit, mean corpuscular volume, mean corpuscular hemoglobin, mean corpuscular hemoglobin concentration, platelets, prothrombin time, activated partial thromboplastin time, neutrophils, lymphocytes, monocytes, eosinophils, basophils, reticulocytes, hemoglobin A2, antithrombin, factor VIII, protein C and von Willebrand factor. The 90th percentile of ME was calculated for every concentration evaluated of each parameter. Results We found a significant variation in the analytical performance of leukocytes, platelets, neutrophils, lymphocytes, monocytes, eosinophils, basophils, prothrombin time, reticulocytes, hemoglobin A2, antithrombin and protein C. Furthermore, this ME variation may not allow complying with the same biological variability requirements within the whole analytical range studied. Conclusions Our work shows the importance of implementing concentration-dependent specifications which can help laboratories to use proper criteria for quality specifications selection and for a better external quality control results evaluation.

Using the second virial coefficient as physical criterion to map the hard-sphere potential onto a continuous potential.

In the same sense as in the extended law of corresponding states [M. Noro and D. Frenkel, J. Chem. Phys. 113, 2941 (2000)], we propose the use of the second virial coefficient to map the hard-sphere potential onto a continuous potential. We show that this criterion provides accurate results when the continuous potential is used, for example, in computer simulations to reproduce the physical properties of systems with hard-core interactions. We also demonstrate that this route is straightforwardly applicable to any spatial dimension, does not depend on the particle density and, from a numerical point of view, is easy to implement.

Assessment of the micro-structure and depletion potentials in two-dimensional binary mixtures of additive hard-disks.

Depletion forces are a particular class of effective interactions that have been mainly investigated in binary mixtures of hard-spheres in bulk. Although there are a few contributions that point toward the effects of confinement on the depletion potential, little is known about such entropic potentials in two-dimensional colloidal systems. From theoretical point of view, the problem resides in the fact that there is no general formulation of depletion forces in arbitrary dimensions and, typically, any approach that works well in three dimensions has to be reformulated for lower dimensionality. However, we have proposed a theoretical framework, based on the formalism of contraction of the description within the integral equations theory of simple liquids, to account for effective interactions in colloidal liquids, whose main feature is that it does not need to be readapted to the problem under consideration. We have also shown that such an approach allows one to determine the depletion pair potential in three-dimensional colloidal mixtures even near to the demixing transition, provided the bridge functions are sufficiently accurate to correctly describe the spatial correlation between colloids [E. López-Sánchez et al., J. Chem. Phys. 139, 104908 (2013)]. We here report an extensive analysis of the structure and the entropic potentials in binary mixtures of additive hard-disks. In particular, we show that the same functional form of the modified-Verlet closure relation used in three dimensions can be straightforwardly employed to obtain an accurate solution for two-dimensional colloidal mixtures in a wide range of packing fractions, molar fractions, and size asymmetries. Our theoretical results are explicitly compared with the ones obtained by means of event-driven molecular dynamics simulations and recent experimental results. Furthermore, to assess the accuracy of our predictions, the depletion potentials are used in an effective one-component model to reproduce the structure of either the big or the small disks. This demonstrates the robustness of our theoretical scheme even in two dimensions.

Influence of a micro-thread at cervical position and a cylindrical intermediate zone on the mechanical behaviour of dental implants: A three-dimensional finite element analysis.

The purpose of this work is to analyse the influence on the biomechanical behaviour of dental implants of a micro-thread at their cervical part as well as of a cylindrical geometry at an intermediate zone. Stresses and strains in the elements involved, that is, bone, implant, screw and abutment, have to be considered in detail. Three different three-dimensional finite element models are generated to analyse the behaviour of the various components under the so-called tightening and operating conditions. For the modelling, material specifications for the cancellous bone and cortical bone, on one hand, and titanium properties for the implant, screw and abutment, on the other, are implemented. The tightening condition was fixed according to the stresses in the screw. The operating conditions were simulated by applying a force of 150 N, taking into account ISO 14801:2007 standard. The maximum stress under tightening conditions occurs always in the screw, while under operating conditions it is produced at the screw or the abutment, although considerable stress values are also present in the implant. In all the models, the maximum stress at the junction between the implant and the bone occurs within the cortical bone. Implants provided with micro-thread at the cervical position are advantageous over homogeneously threaded implants since lower stresses in both the implant and the adjacent bone are produced. A cylindrical intermediate portion on the implant surface does not present special advantage over the implants with continuous external thread under tightening and operating conditions.

Long-time self-diffusion of charged spherical colloidal particles in parallel planar layers.

The long-time self-diffusion coefficient, D(L), of charged spherical colloidal particles in parallel planar layers is studied by means of Brownian dynamics computer simulations and mode-coupling theory. All particles (regardless which layer they are located on) interact with each other via the screened Coulomb potential and there is no particle transfer between layers. As a result of the geometrical constraint on particle positions, the simulation results show that D(L) is strongly controlled by the separation between layers. On the basis of the so-called contraction of the description formalism [C. Contreras-Aburto, J. M. Méndez-Alcaraz, and R. Castañeda-Priego, J. Chem. Phys. 132, 174111 (2010)], the effective potential between particles in a layer (the so-called observed layer) is obtained from integrating out the degrees of freedom of particles in the remaining layers. We have shown in a previous work that the effective potential performs well in describing the static structure of the observed layer (loc. cit.). In this work, we find that the D(L) values determined from the simulations of the observed layer, where the particles interact via the effective potential, do not agree with the exact values of D(L). Our findings confirm that even when an effective potential can perform well in describing the static properties, there is no guarantee that it will correctly describe the dynamic properties of colloidal systems.

A Brownian dynamics algorithm for colloids in curved manifolds.

The many-particle Langevin equation, written in local coordinates, is used to derive a Brownian dynamics simulation algorithm to study the dynamics of colloids moving on curved manifolds. The predictions of the resulting algorithm for the particular case of free particles diffusing along a circle and on a sphere are tested against analytical results, as well as with simulation data obtained by means of the standard Brownian dynamics algorithm developed by Ermak and McCammon [J. Chem. Phys. 69, 1352 (1978)] using explicitly a confining external field. The latter method allows constraining the particles to move in regions very tightly, emulating the diffusion on the manifold. Additionally, the proposed algorithm is applied to strong correlated systems, namely, paramagnetic colloids along a circle and soft colloids on a sphere, to illustrate its applicability to systems made up of interacting particles.

Microwave-assisted derivatization: application to steroid profiling by gas chromatography/mass spectrometry.

Gas chromatography-mass spectrometry (GC-MS) remains as the gold-standard technique for the study of the steroid metabolome. A main limitation is the need of performing a derivatization step since incubation with strong silylations agents for long periods of time (usually 16 h) is required for the derivatization of hindered hydroxyls present in some steroids of interest. In the present work, a rapid, simple and reproducible microwave-assisted derivatization method was developed. In the method, 36 steroids already treated with methoxyamine (2% in pyridine) were silylated with 50 µl of N-trimethylsilylimidazole by using microwave irradiation, and the formed methyloxime-trimethylsilyl derivatives were analyzed by GC-MS. Microwave power and derivatization time silylation conditions were optimized being the optimum conditions 600 W and 3 min respectively. In order to evaluate the usefulness of this technique, the urine steroid profiles for 20 healthy individuals were analyzed. The results of a comparison of microwave irradiation with the classical heating protocol showed similar derivatization yields, thus suggesting that microwave-assisted silylation is a valid tool for the rapid steroid metabolome study.

Demixing transition, structure, and depletion forces in binary mixtures of hard-spheres: the role of bridge functions.

Asymmetric binary mixtures of hard-spheres exhibit several interesting thermodynamic phenomena, such as multiple kinds of glassy states. When the degrees of freedom of the small spheres are integrated out from the description, their effects are incorporated into an effective pair interaction between large spheres known as the depletion potential. The latter has been widely used to study both the phase behavior and dynamic arrest of the big particles. Depletion forces can be accounted for by a contraction of the description in the multicomponent Ornstein-Zernike equation [R. Castañeda-Priego, A. Rodríguez-López, and J. M. Méndez-Alcaraz, Phys. Rev. E 73, 051404 (2006)]. Within this theoretical scheme, an approximation for the difference between the effective and bare bridge functions is needed. In the limit of infinite dilution, this difference is irrelevant and the typical Asakura-Osawa depletion potential is recovered. At higher particle concentrations, however, this difference becomes important, especially where the shell of first neighbors is formed, and, as shown here, cannot be simply neglected. In this work, we use a variant of the Verlet expression for the bridge functions to highlight their importance in the calculation of the depletion potential at high densities and close to the spinodal decomposition. We demonstrate that the modified Verlet closure predicts demixing in binary mixtures of hard spheres for different size ratios and compare its predictions with both liquid state and density functional theories, computer simulations, and experiments. We also show that it provides accurate correlation functions even near the thermodynamic instability; this is explicitly corroborated with results of molecular dynamics simulations of the whole mixture. Particularly, our findings point toward a possible universal behavior of the depletion potential around the spinodal line.

Reacción hemolítica transfusional tardía por anti-Kpb (KEL4). Reporte del primer caso de anti-Kpb en la República Mexicana / Delayed hemolytic transfusion reaction by anti Kbp (Kel4). Report of the first case of anti-Kpb in Mexico

Se reportan los datos clínicos y de laboratorio de un paciente que presentó reacción hemolítica transfusional tardía causada por un anti-Kbp que no era detectable en las pruebas de compatibilidad pretransfusional, y una segunda reacción hemolítica aguda cansada por la transfusión de una unidad de concentrado de eritrocitos erróneamente identificada como compatible. Fue necesaria la participación de un laboratorio nacional de referencia norteamericano y del archivo de donadores de fenotipos raros para el manejo de esta paciente. Este caso se presenta por la muy baja frecuencia de este anticuerpo, siendo la primera ocasión en la que se identifica la especificidad anti-Kpb en la República Mexicana

Evaluación de habilidades y destrezas de los alumnos / Evaluation of skills of students

Evaluación de habilidades y destrezas de los alumnos del curso técnico en laboratorio clínico. El presente informe considera la evaluación del aprendizaje como parte de un proceso de investigación. Se refiere la construcción y validación de cuatro instrumentos que intentan explorar las aptitudes que los alumnos del curso técnico en laboratorio clínico han desarrollado durante el proceso educativo. Los instrumentos se sometieron a procesos de validación de criterio, contenido y concepto por parte de expertos y se aplicaron con fines de estimar su confiabilidad. Concluimos que los resultados obtenidos confieren la validez y confiabilidad necesarias para ser utilizados como instrumentos de evaluación en el área de banco de sangre

Donación de sangre: ¿un problema médico o social? / Blood donation: a medical or social problem?

El presente informe tiene el propósito de identificar las principales causas de resistencia de la población para donar sangre. Se construyó un instrumento que fue aplicado a 2280 personas. Fundamentalmente, las principales causas de resistencia a donar sangre estuvieron asociadas con factores psicológicos y sociales tales como el miedo, la ignorancia, la falta de conciencia y la pasividad social. Los resultados revelaron que los medios de comunicación juegan un papel muy importante en todo programa y campaña de sensiblilización e información a la población, hecho que debe considerarse si se pretende una participación más consiente y solidaria