Molecular dynamics simulation of the spherical electrical double layer of a soft nanoparticle. Effect of the surface and counterion valence

Molecular dynamics simulations were performed to study the ion and water distribution around a spherical charged nanoparticle. A soft nanoparticle model was designed using a set of hydrophobic interaction sites distributed in six concentric spherical layers. In order to simulate the effect of charged functionalyzed groups on the nanoparticle surface, a set of charged sites were distributed in the outer layer. Four charged nanoparticle models, from a surface charge value of −0.035 Cm−2 to − 0.28 Cm−2, were studied in NaCl and CaCl2 salt solutions at 1 M and 0.1 M concentrations to evaluate the effect of the surface charge, counterion valence, and concentration of added salt. We obtain that Na + and Ca2 + ions enter inside the soft nanoparticle. Monovalent ions are more accumulated inside the nanoparticle surface, whereas divalent ions are more accumulated just in the plane of the nanoparticle surface sites. The increasing of the the salt concentration has little effect on the internalization of counterions, but significantly reduces the number of water molecules that enter inside the nanoparticle. The manner of distributing the surface charge in the nanoparticle (uniformly over all surface sites or discretely over a limited set of randomly selected sites) considerably affects the distribution of counterions in the proximities of the nanoparticle surface.

A Hierarchical Approach for Multi-task Logistic Regression

Peer-reviewed

Algorisme de hashing basat en hiperplans separadors localment òptims

L'objectiu principal d'aquest projecte és dissenyar un algorisme de hashing que ens permeti, donat un conjunt d'hiperplans separadors, reduïr-ne el nombre, minimitzant la pèrdua d'eficiència en la classificació.

Solubilization of decane into gemini surfactant with a modified Jeffamine backbone: Design of hierarchical porous silica

Herein, we have investigated the solubilization of decane into a novel nonionic gemini surfactant, myristoyl-end capped Jeffamine, synthesized from a polyoxyalkyleneamine (ED900). Starting from this system, porous silica materials have been prepared. Performing the hydrothermal treatment at low temperature, a slight increase of the mesopore diameter is observed in the presence of decane. Increasing the temperature of the hydrothermal treatment, no swelling effect of decane is detected. By contrast, the pore diameter decreases but better mesopore homogeneity and a larger wall thickness are obtained. At high decane concentration the new myristoyl-end capped Jeffamine/decane/water system forms oil-in-water emulsions, which are used as template for the formation of hierarchical porous silica materials.

A low-cost ultrasonic spray dryer to produce spherical microparticles from polymeric matrices

The spray-drying technique has been widely used for drying heat-sensitive foods, pharmaceuticals, and other substances, because it leads to rapid solvent evaporation from droplets. This method involves the transformation of a feed from a fluid state into a dried particulate, by spraying the feed into a hot medium. Despite being most often considered a dehydration process, spray drying can also be used as an encapsulation method. Therefore, this work proposes the use of a simple and low-cost ultrasonic spray dryer system to produce spherical microparticles. This equipment was successfully applied to the preparation of dextrin microspheres on a laboratory scale and for academic purposes.

An Hp-Adaptive Hierarchical Formulation for the Boundary Element Method Applied to Elasticity in Two Dimensions

This paper presents an HP-Adaptive Procedure with Hierarchical formulation for the Boundary Element Method in 2-D Elasticity problems. Firstly, H, P and HP formulations are defined. Then, the hierarchical concept, which allows a substantial reduction in the dimension of equation system, is introduced. The error estimator used is based on the residual computation over each node inside an element. Finally, the HP strategy is defined and applied to two examples.

Dynamic Analysis Model of Spherical Roller Bearings with Defects

Rolling element bearings are essential components of rotating machinery. The spherical roller bearing (SRB) is one variant seeing increasing use, because it is self-aligning and can support high loads. It is becoming increasingly important to understand how the SRB responds dynamically under a variety of conditions. This doctoral dissertation introduces a computationally efficient, three-degree-of-freedom, SRB model that was developed to predict the transient dynamic behaviors of a rotor-SRB system. In the model, bearing forces and deflections were calculated as a function of contact deformation and bearing geometry parameters according to nonlinear Hertzian contact theory. The results reveal how some of the more important parameters; such as diametral clearance, the number of rollers, and osculation number; influence ultimate bearing performance. Distributed defects, such as the waviness of the inner and outer ring, and localized defects, such as inner and outer ring defects, are taken into consideration in the proposed model. Simulation results were verified with results obtained by applying the formula for the spherical roller bearing radial deflection and the commercial bearing analysis software. Following model verification, a numerical simulation was carried out successfully for a full rotor-bearing system to demonstrate the application of this newly developed SRB model in a typical real world analysis. Accuracy of the model was verified by comparing measured to predicted behaviors for equivalent systems.

Intelligence acquisition methods in cyber domain : examining the circumstantial applicability of cyber intelligence acquisition methods using a hierarchical model

Phenomena in cyber domain, especially threats to security and privacy, have proven an increasingly heated topic addressed by different writers and scholars at an increasing pace – both nationally and internationally. However little public research has been done on the subject of cyber intelligence. The main research question of the thesis was: To what extent is the applicability of cyber intelligence acquisition methods circumstantial? The study was conducted in sequential a manner, starting with defining the concept of intelligence in cyber domain and identifying its key attributes, followed by identifying the range of intelligence methods in cyber domain, criteria influencing their applicability, and types of operatives utilizing cyber intelligence. The methods and criteria were refined into a hierarchical model. The existing conceptions of cyber intelligence were mapped through an extensive literature study on a wide variety of sources. The established understanding was further developed through 15 semi-structured interviews with experts of different backgrounds, whose wide range of points of view proved to substantially enhance the perspective on the subject. Four of the interviewed experts participated in a relatively extensive survey based on the constructed hierarchical model on cyber intelligence that was formulated in to an AHP hierarchy and executed in the Expert Choice Comparion online application. It was concluded that Intelligence in cyber domain is an endorsing, cross-cutting intelligence discipline that adds value to all aspects of conventional intelligence and furthermore that it bears a substantial amount of characteristic traits – both advantageous and disadvantageous – and furthermore that the applicability of cyber intelligence methods is partly circumstantially limited.

Cognitive Behavior Therapy for Obsessive-Compulsive Behavior in Children with Autism Spectrum Disorder: A Comparison of Hierarchical Linear Modelling and Visual Analysis

Behavioral researchers commonly use single subject designs to evaluate the effects of a given treatment. Several different methods of data analysis are used, each with their own set of methodological strengths and limitations. Visual inspection is commonly used as a method of analyzing data which assesses the variability, level, and trend both within and between conditions (Cooper, Heron, & Heward, 2007). In an attempt to quantify treatment outcomes, researchers developed two methods for analysing data called Percentage of Non-overlapping Data Points (PND) and Percentage of Data Points Exceeding the Median (PEM). The purpose of the present study is to compare and contrast the use of Hierarchical Linear Modelling (HLM), PND and PEM in single subject research. The present study used 39 behaviours, across 17 participants to compare treatment outcomes of a group cognitive behavioural therapy program, using PND, PEM, and HLM on three response classes of Obsessive Compulsive Behaviour in children with Autism Spectrum Disorder. Findings suggest that PEM and HLM complement each other and both add invaluable information to the overall treatment results. Future research should consider using both PEM and HLM when analysing single subject designs, specifically grouped data with variability.

AST-120 (spherical carbon adsorbent) lowers ammonia levels and attenuates brain edema in bile duct-ligated rats

The pathogenesis of hepatic encephalopathy is multifactorial, involving gut-derived toxins such as ammonia, which has been demonstrated to induce oxidative stress. Therefore, a primary hepatic encephalopathy treatment target is reducing ammonia production in the gastrointestinal tract. AST-120, an oral adsorbent of engineered activated carbon microspheres with surface areas exceeding 1600 m(2) /g, acts as a sink for neurotoxins and hepatotoxins present in the gut. We evaluated the capacity of AST-120 to adsorb ammonia in vitro and to lower blood ammonia, oxidative stress and brain edema in cirrhotic rats. Cirrhosis was induced in rats by bile duct ligation for 6 weeks. AST-120 was administered by gavage preventively for 6 weeks (0.1, 1, and 4 g/kg/day). In addition, AST-120 was evaluated as a short-term treatment for 2 weeks and 3 days (1 g/kg/day) and as a sink to adsorb intravenously infused ammonium acetate. In vitro, AST-120 efficiently adsorbed ammonia. Ammonia levels significantly decreased in a dose-dependent manner for all AST-120-treated bile duct-ligated rats (nontreated: 177.3 ± 30.8 μM; AST-120, 0.1 g/kg/day: 121.9 ± 13.8 μM; AST-120, 1 g/kg/day: 80.9 ± 30.0 μM; AST-120, 4 g/kg/day: 48.8 ± 19.6 μM) and significantly correlated with doses of AST-120 (r = -0.6603). Brain water content and locomotor activity normalized after AST-120 treatments, whereas arterial reactive oxygen species levels remained unchanged. Furthermore, AST-120 significantly attenuated a rise in arterial ammonia after ammonium acetate administration (intravenously). Conclusion:AST-120 treatment decreased arterial ammonia levels, normalized brain water content and locomotor activity but did not demonstrate an effect on systemic oxidative stress. Also, AST-120 acts as an ammonia sink, efficiently removing blood-derived ammonia. Additional studies are warranted to evaluate the effects of AST-120 on hepatic encephalopathy in patients with advanced liver disease. (HEPATOLOGY 2011;).

Density modes in spherical 4He shells

We compute the density-fluctuation spectrum of spherical 4HeN shells adsorbed on the outer surface of Cn fullerenes. The excitation spectrum is obtained within the random-phase approximation, with particle-hole elementary excitations and effective interaction extracted from a density-functional description of the shell structure. The presence of one or two solid helium layers adjacent to the adsorbing fullerene is phenomenologically accounted for. We illustrate our results for a selection of numbers of adsorbed atoms on C20, C60, and C120. The hydrodynamical model that has proven successful to describe helium excitations in the bulk and in restricted geometries permits to perform a rather exhaustive analysis of various fluid spherical systems, namely, spheres, cavities, free bubbles, and bound shells of variable size.

Effective mass and dielectric constant mismatch effects in spherical multishell quantum dots

The role of effective mass and dielectric mismatches on chemical potentials and addition energies of many-electron multishell quantum dots (QDs) is explored within the framework of a recent extension of the spin density functional theory. It is shown that although the gross electronic density is located in the wells of these multishell QDs, taking position-dependent effective mass and dielectric constant into account can lead to the appearance of relevant differences in chemical potential and addition energies as compared to standard calculations in which the effective mass and the dielectric constant of the well is assumed for the whole multishell structure.

Closure of the Monte Carlo dynamical equation in the spherical Sherrington-Kirkpatrick model

We study the analytical solution of the Monte Carlo dynamics in the spherical Sherrington-Kirkpatrick model using the technique of the generating function. Explicit solutions for one-time observables (like the energy) and two-time observables (like the correlation and response function) are obtained. We show that the crucial quantity which governs the dynamics is the acceptance rate. At zero temperature, an adiabatic approximation reveals that the relaxational behavior of the model corresponds to that of a single harmonic oscillator with an effective renormalized mass.

Development of Hierarchical Clustering Techniques for Gridded Data from Mixed Data Sequences

Knowledge discovery in databases is the non-trivial process of identifying valid, novel potentially useful and ultimately understandable patterns from data. The term Data mining refers to the process which does the exploratory analysis on the data and builds some model on the data. To infer patterns from data, data mining involves different approaches like association rule mining, classification techniques or clustering techniques. Among the many data mining techniques, clustering plays a major role, since it helps to group the related data for assessing properties and drawing conclusions. Most of the clustering algorithms act on a dataset with uniform format, since the similarity or dissimilarity between the data points is a significant factor in finding out the clusters. If a dataset consists of mixed attributes, i.e. a combination of numerical and categorical variables, a preferred approach is to convert different formats into a uniform format. The research study explores the various techniques to convert the mixed data sets to a numerical equivalent, so as to make it equipped for applying the statistical and similar algorithms. The results of clustering mixed category data after conversion to numeric data type have been demonstrated using a crime data set. The thesis also proposes an extension to the well known algorithm for handling mixed data types, to deal with data sets having only categorical data. The proposed conversion has been validated on a data set corresponding to breast cancer. Moreover, another issue with the clustering process is the visualization of output. Different geometric techniques like scatter plot, or projection plots are available, but none of the techniques display the result projecting the whole database but rather demonstrate attribute-pair wise analysis