Using COSMO-RS to design choline chloride pharmaceutical eutectic solvents

Deep eutectic solvents (DES) present interesting properties, mostly connected to their solvation ability, and have been subject to much research in the recent past. Currently, the discovery of new eutectic solvents is accomplished by experimentally measuring the eutectic point of random systems, often using choline chloride as a hydrogen bond acceptor. In this work, the eutectic temperatures of new choline chloride-based eutectic systems were experimentally assessed. These data, along with other previously reported in the literature, were used to evaluate a method based on COSMO-RS to predict the eutectic temperature of choline-chloride based mixtures. The predictive methodology herein developed allows for the quick scanning of a large matrix of systems in order to identify those more promising to be in the liquid state at a given temperature. To validate this method, the eutectic temperature of pharmaceutical drug mixtures was predicted and, then, assessed experimentally, showing that COSMO-RS is useful in the design of liquid drug-based formulations.This work was developed in the scope of the project CICECO e Aveiro Institute of Materials, POCI-01-0145-FEDER-007679 (Ref. FCT UID/CTM/50011/2013) and Associate Laboratory LSRE-LCM, POCI- 01-0145-FEDER-006984 (Ref. FCT UID/EQU/50020/2013), and project MultiBiorefinery (POCI-01-0145-FEDER-016403), financed by national funds through the FCT/MEC and when appropriate cofinanced by FEDDER under the PT2020 Partnership Agreement. FCT is also acknowledged for funding the project DeepBiorefinery (PTDC/AGRTEC/1191/2014). Marcos Larriba also thanks Ministerio de Eduación, Cultura y Deporte of Spain for awarding him a José Castillejo postdoctoral mobility grant (CAS17/00018).info:eu-repo/semantics/publishedVersio

ParaDIME: Parallel Distributed Infrastructure for Minimization of Energy for data centers

Dramatic environmental and economic impact of the ever increasing power and energy consumption of modern computing devices in data centers is now a critical challenge. On the one hand, designers use technology scaling as one of the methods to face the phenomenon called dark silicon (only segments of a chip function concurrently due to power restrictions). On the other hand, designers use extreme-scale systems such as teradevices to meet the performance needs of their applications which in turn increases the power consumption of the platform. In order to overcome these challenges, we need novel computing paradigms that address energy efficiency. One of the promising solutions is to incorporate parallel distributed methodologies at different abstraction levels. The FP7 project ParaDIME focuses on this objective to provide different distributed methodologies (software-hardware techniques) at different abstraction levels to attack the power-wall problem. In particular, the ParaDIME framework will utilize: circuit and architecture operation below safe voltage limits for drastic energy savings, specialized energy-aware computing accelerators, heterogeneous computing, energy-aware runtime, approximate computing and power-aware message passing. The major outcome of the project will be a noval processor architecture for a heterogeneous distributed system that utilizes future device characteristics, runtime and programming model for drastic energy savings of data centers. Wherever possible, ParaDIME will adopt multidisciplinary techniques, such as hardware support for message passing, runtime energy optimization utilizing new hardware energy performance counters, use of accelerators for error recovery from sub-safe voltage operation, and approximate computing through annotated code. Furthermore, we will establish and investigate the theoretical limits of energy savings at the device, circuit, architecture, runtime and programming model levels of the computing stack, as well as quantify the actual energy savings achieved by the ParaDIME approach for the complete computing stack with the real environment

Estudio de la reacción de oxidación de metanol a través de espectroscopia de impedancia electroquímica sobre NPs de Au@PtX/C con distintos planos preferenciales

En este trabajo se sintetizaron nanopartículas (NPs) del tipo núcleo envolvente soportadas en carbón Vulcan (Au@Pt/C, relación 1:1). Se utilizó iones de plata (Ag+) como agente modificador de forma, obteniéndose los catalizadores Au@Ptx/C (donde x es la relación atómica de Ag+ respecto a Pt, x=0,0.1 y 0.2). Los catalizadores se evaluaron en la reacción de oxidación de metanol (MOR) teniendo como sistema de referencia NPs de Pt/C esféricas. A través de STEM se observó que las NPs Pt y Au@Pt0 presentan una forma cuasi esférica, mientras que, las NPs [email protected] y [email protected] presentan formas poliédricas con la presencia de planos preferenciales (110). Se observó mediante voltamperometría cíclica que la MOR se favorece en el siguiente orden [email protected]/C> [email protected]/C> Au@Pt0/C> Pt/C, a través de la espectroscopia de impedancia electroquímica (EIS) se encontró que la forma de los espectros es función del potencial, así como del catalizador empleado, lo cual permite diferenciar distintos procesos que se llevan a cabo durante la MOR.In this work, core-shell type nanoparticles (NP) supported on carbon Vulcan (Au@Pt/C, 1: 1 ratio) were synthesized. Silver ions (Ag+) are used as a shape- modifying agent, obtaining Au@Ptx/C catalysts (where x is the atomic ratio of Ag+ respect to Pt, x = 0, 0.1 and 0.2). The catalysts were evaluated for the methanol oxidation reaction (MOR) using spherical Pt/C NPs as reference system. By using STEM, it was found that Pt and Au@Pt0 possess a quasi-spherical shape, while [email protected] and [email protected] NPs have polyhedral shape with the presence of preferential planes (110). By cyclic voltammetry, it was found that MOR is favored in the following order [email protected]/C>[email protected]/C>Au@Pt0/C>Pt/C, through electrochemical impedance spectroscopy (EIS ) it was found that shape of the spectra is a function of the potential, as well as the used catalyst, which allows differentiating different processes that are carried out during MOR

Pion and Kaon Vector Form Factors

We develop a unitarity approach to consider the final state interaction corrections to the tree level graphs calculated from Chiral Perturbation Theory ($\chi PT$) allowing the inclusion of explicit resonance fields. The method is discussed considering the coupled channel pion and kaon vector form factors. These form factors are then matched with the one loop $\chi PT$ results. A very good description of experimental data is accomplished for the vector form factors and for the $\pi\pi$ P-wave phase shifts up to $\sqrt{s}\lesssim 1.2$ GeV, beyond which multiparticle states play a non negligible role. In particular the low and resonance energy regions are discussed in detail and for the former a comparison with one and two loop $\chi PT$ is made showing a remarkable coincidence with the two loop $\chi PT$ results.Comment: 20 pages, 7 figs, to appear in Phys. Rev.

Power allocation strategies for distributed precoded multicell based systems

Multicell cooperation is a promising solution for cellular wireless systems to mitigate intercell interference, improve system fairness, and increase capacity. In this article, we propose power allocation techniques for the downlink of distributed, precoded, multicell cellular-based systems. The precoder is designed in two phases: first the intercell interference is removed by applying a set of distributed precoding vectors; then the system is further optimized through power allocation. Three centralized power allocation algorithms with per-BS power constraint and diferente complexity trade-offs are proposed: one optimal in terms of minimization of the instantaneous average bit error rate (BER), and two suboptimal. In this latter approach, the powers are computed in two phases. First, the powers are derived under total power constraint (TPC) and two criterions are considered, namely, minimization of the instantaneous average BER and minimization of the sum of inverse of signal-to-noise ratio. Then, the final powers are computed to satisfy the individual per-BS power constraint. The performance of the proposed schemes is evaluated, considering typical pedestrian scenarios based on LTE specifications. The numerical results show that the proposed suboptimal schemes achieve a performance very close to the optimal but with lower computational complexity. Moreover, the performance of the proposed per-BS precoding schemes is close to the one obtained considering TPC over a supercell.Portuguese CADWIN - PTDC/ EEA TEL/099241/200

Scalar sigma meson effects in radiative rho^0-meson decays

We study the radiative $\rho^0\to \pi^+\pi^-\gamma$ and $\rho^0\to \pi^0\pi^0\gamma$ decays and we calculate their branching ratios using a phenomenological approach by adding to the amplitude calculated within the framework of chiral perturbation theory and vector meson dominance the amplitude of $\sigma$-meson intermediate state. Our results for the branching ratios are in good agreement with the experimental values.Comment: to be published in Phys. Rev.

Factores de riesgo cardiovascular entre pacientes con síndrome de Cushing, curados y no curados con respecto a un grupo control

Objetivos: Describir los factores de riesgo cardiovascular que se presentan en el paciente con Síndrome de Cushing (SC), para establecer programas educativos adaptados a este grupo de pacientes. Método: El ámbito de estudio se desarrolló en el Hospital de Sant Pau, en el Servicio de Endocrinología. Se extrajeron datos de las Historias Clínicas de los pacientes que fueron visitados en consultas con diagnóstico de SC en el 2005, realizándose una recogida retrospectiva. No se excluyó ningún paciente, independientemente de los años de duración de la patología, de las opciones terapéuticas o del tratamiento farmacológico recibido, incluyendo todos los pacientes con SC. Elaboramos una hoja de recogida de datos demográficos, clínicos (peso, índice de masa corporal, tensión arterial, perímetro abdominal) y analíticos (lípidos, glicemia); para el tratamiento informático se utilizó el programa SPSS. Resultados: El perímetro abdominal fue mayor en pacientes no curados (100.8 ±13.9cm) que en controles (89±12.8cm) (p<0.05). Respecto al peso no se encontraron diferencias significativas entre controles (69,9±13,3Kg), curados (69,9±16,5Kg) y no curados (76,4±16,5Kg). El IMC tampoco reflejó diferencias en los tres grupos en estudio: control (26,5±5,2), curados (27,8±6,4) y no curados (29,3±3,8). El colesterol fue más alto en los pacientes curados (5.90±0.92mmol/L) que en controles (5.38±1.07mmol/L) (p<0.05), al igual que los triglicéridos (1.20±0.51mmol/L versus controles 1.05±0.56mmol/L; p<0.05). Ambos grupos de pacientes presentaron presión sistólica mayor que los controles (curados,128.3±16.7mmHg p<0.05; no curados,134.1±13mmHg, p<0.001). Los no curados (78.6±9.2mmHg) presentaron además presión diastólica mayor que los controles (72.3±8.6, p<0.05) Fig.3. No observamos diferencias en la glicemia basal entre los 3 grupos de pacientes. Conclusiones: Los pacientes con SC, curados de su hipercortisolismo y con enfermedad activa presentan mayor riesgo cardiovascular y metabólico, comparados con el grupo control. La enfermera educadora deberá contemplar e incluir en los programas de prevención secundaria a dichos pacientes, para promocionar hábitos saludables, prevenir y controlar sus factores de riesgo. Palabras Clave Síndrome Cushing, educación sanitaria, factores de riesgo cardiovascular

An Open Source Simulation Model for Soil and Sediment Bioturbation

Bioturbation is one of the most widespread forms of ecological engineering and has significant implications for the structure and functioning of ecosystems, yet our understanding of the processes involved in biotic mixing remains incomplete. One reason is that, despite their value and utility, most mathematical models currently applied to bioturbation data tend to neglect aspects of the natural complexity of bioturbation in favour of mathematical simplicity. At the same time, the abstract nature of these approaches limits the application of such models to a limited range of users. Here, we contend that a movement towards process-based modelling can improve both the representation of the mechanistic basis of bioturbation and the intuitiveness of modelling approaches. In support of this initiative, we present an open source modelling framework that explicitly simulates particle displacement and a worked example to facilitate application and further development. The framework combines the advantages of rule-based lattice models with the application of parameterisable probability density functions to generate mixing on the lattice. Model parameters can be fitted by experimental data and describe particle displacement at the spatial and temporal scales at which bioturbation data is routinely collected. By using the same model structure across species, but generating species-specific parameters, a generic understanding of species-specific bioturbation behaviour can be achieved. An application to a case study and comparison with a commonly used model attest the predictive power of the approach