Theoretical study of chlordecone and surface groups interaction in an activated carbon model under acidic and neutral conditions

Activated carbons (ACs) are widely used in the purification of drinking water without almost any knowledge about the adsorption mechanisms of the persistent organic pollutants. Chlordecone (CLD, Kepone) is an organochlorinated synthetic compound that has been used mainly as agricultural insecticide. CLD has been identified and listed as a persistent organic pollutant by the Stockholm Convention. The selection of the best suited AC for this type of contaminants is mainly an empirical and costly process. A theoretical study of the influence of AC surface groups (SGs) on CLD adsorption is done in order to help understanding the process. This may provide a first selection criteria for the preparation of AC with suitable surface properties. A model of AC consisting of a seven membered ring graphene sheet (coronene) with a functional group on the edge was used to evaluate the influence of the SGs over the adsorption. Multiple Minima Hypersurface methodology (MMH) coupled with PM7 semiempirical Hamiltonian was employed in order to study the interactions of the chlordecone with SGs (hydroxyl and carboxyl) at acidic and neutral pH and different hydration conditions. Selected structures were re-optimized using CAM-B3LYP to achieve a well-defined electron density to characterize the interactions by the Quantum Theory of Atoms in Molecules approach. The deprotonated form of surface carboxyl and hydroxyl groups of AC models show the strongest interactions, suggesting a chemical adsorption. An increase in carboxylic SGs content is proposed to enhance CLD adsorption onto AC at neutral pH conditions.     

Multi-walled carbon nanotube-filled polyvinyl chloride composites: Influence of processing method on dispersion quality,electrical conductivity and mechanical properties

The influences of dispersion quality and processing conditions on the electrical and mechanical properties of multi-walled carbon nanotube-filled polyvinyl chloride (MWCNT/PVC) composites are examined for potential use in sensor-enabled geosynthetics and other applications involving electrically-conductive polymer composites. Electrical conductivity and mechanical properties of the composite samples made using four different dispersion methods (i.e. probe sonication, bath sonication, mechanical stirring and batch mixing) are measured. Subsurface dispersion in the samples is quantified using laser scanning confocal microscopy and scanning electron microscopy, indicating that MWCNT bundle volumes resulting from all dispersion methods had a log-normal distribution. Dispersion qualities using different mixing methods are compared using the Kolmogorov–Smirnov D-statistic. Findings indicate that samples with higher dispersion quality exhibit greater ultimate strength and failure strain, whereas poorly-dispersed specimens have greater elastic modulus values, which are found to be in good agreement with those predicted by the Halpin–Tsai model.     

Tensile flow behavior of ultra low carbon,low carbon and micro alloyed steel sheets for auto application under low to intermediate strain rate

This paper is concerned with tensile characteristics of auto grade low carbon, ultra low carbon and micro alloyed steel sheets under low to intermediate strain rates ranging from 0.0007 to 250 s⁻¹. Experimental investigation reveals two important aspects of these steels under intermediate strain rate deformation. Firstly, the yield stress increases with strain rate in all these steels. Of course yield stress increment is higher for low carbon and ultra low carbon steel sheets. Secondly, the strain hardening rate drastically decreases with strain rate for low carbon and ultra low carbon steel sheets, whereas it remains steady for micro alloyed steel sheets. Based on these observations, a constitutive model has been proposed which predicts the strain rate sensitive flow behavior of all these grades within the strain rate range of automotive crash event.     

Mechanical behavior and deformation micromechanisms of polypropylene nonwoven fabrics as a function of temperature and strain rate

The mechanical behavior and the deformation and failure micromechanisms of a thermally-bonded polypropylene nonwoven fabric were studied as a function of temperature and strain rate. Mechanical tests were carried out from 248 K (below the glass transition temperature) up to 383 K at strain rates in the range ≈10⁻³ s⁻¹ to 10⁻¹ s⁻¹. In addition, individual fibers extracted from the nonwoven fabric were tested under the same conditions. Micromechanisms of deformation and failure at the fiber level were ascertained by means of mechanical tests within the scanning electron microscope while the strain distribution at the macroscopic level upon loading was determined by means of digital image correlation. It was found that the nonwoven behavior was mainly controlled by the properties of the fibers and of the interfiber bonds. Fiber properties determined the nonlinear behavior before the peak load while the interfiber bonds controlled the localization of damage after the peak load. The influence of these properties on the strength, ductility and energy absorbed during deformation is discussed from the experimental observations.     

Effect of specimen size and shape on compressive strength of concrete containing fly ash: Application of genetic programming for design

The use of fly ash as a mineral admixture in the manufacture of concrete has received considerable attention in recent years. For this reason, several experimental studies are carried out by using fly ash at different proportions replacement of cement in concrete. In the present study, the models are developed in genetic programming for predicting the compressive strength values of cube (100 and 150 mm) and cylinder (100 × 200 and 150 × 300 mm) concrete containing fly ash at different proportions. The experimental data of different mixtures are obtained by searching 36 different literatures to predict these models. In the set of the models, the age of specimen, cement, water, sand, aggregate, superplasticizers, fly ash and CaO are entered as input parameters, while the compressive strength values of concrete containing fly ash are used as output parameter. The training, testing and validation set results of the explicit formulations obtained by the genetic programming models show that artificial intelligent methods have strong potential and can be applied for the prediction of the compressive strength of concrete containing fly ash with different specimen size and shape.     

Mechanical property degradation of a CuZr-based bulk metallic glass composite induced by sub-Tg annealing

The annealing effect at temperatures below glass transition temperature (T_g) on the mechanical behavior of a ductile Cu₄₈Zr₄₈Al₄ bulk metallic glass composite (BMGC) containing a B2-CuZr phase was investigated. It was found that remarkable plasticity and fracture strength degradations of the CuZr-based BMGC occurred with increasing the annealing temperature in the condition without significantly changing the crystalline volume fraction in the BMGC, which were correlated with the annealing-induced microstructure variations. It is expected that the free volume in the glassy matrix of the BMGC still played an important role for its deformation behavior, in despite of the existence of the B2-CuZr phase. The sub-T_g annealing-induced free volume annihilation depressed the shear band generation in the glassy matrix, reduced the synchronous contribution of the “blocking effect” and “deformation-induced martensitic transformation effect” of the B2-CuZr phase to the multiplication of shear bands, resultantly caused the plasticity degradation. The annealing-induced martensitic transformation of the B2-CuZr phase at the temperature close to T_g would further expand the plasticity degradation due to the absence of the “deformation-induced martensitic transformation effect”. Furthermore, the plasticity degradation simultaneously resulted in the fracture strength reduction of the BMGC because its work-hardening-like behavior was conditioned by the plastic deformation ability. The present results indicate that the ductile CuZr-based BMGC reinforced by the B2-CuZr phase similarly suffers from sub-T_g annealing-induced embrittlement, as is the case for most monolithic BMGs.     

Synergy of fiber length and content on free vibration and damping behavior of natural fiber reinforced polyester composite beams

This work addresses the results of experimental investigation carried out on free vibration characteristics of short sisal fiber (SFPC) and short banana fiber (BFPC) polyester composites. Influence of fiber length and weight percentage on mechanical properties and free vibration characteristics are analyzed. Composite beam specimen is fabricated with random fiber orientations at17 MPa compression using compression molding machine. Natural frequencies and associated modal damping values of the composite laminates were obtained by carrying out the experimental modal analysis. It is found that an increase in fiber content increases the mechanical and damping properties. For SFPC, 3 mm fiber length and 50 wt% fiber content yielded better properties, whereas for BFPC, 4 mm fiber length and 50 wt% fiber content was the best combination. Scanning electron microscopy was performed to study the interfacial mechanism.     

A population-based iterated greedy algorithm for the delimitation and zoning of rural settlements

In this paper we present a Population-Based Iterated Greedy (PBIG) algorithm for delimiting and zoning rural settlements. Each cadastral plots is allocated to a category (traditional–historical, common or none) considering restrictions such as the characteristics of the existing edifications and the building density. Since the problem has multiple solutions, heuristic search algorithms, as PBIG, are a good strategy to solve it. Besides the resolution of the problem according to the requirements of the laws, our work explores also new methods of delimitation. The comparison between both types of solutions can help to improve the current methodology. The algorithm, implemented using the Java programming language and integrated into an open-source GIS software, has been tested in rural settlements with different morphological characteristics, providing adjustable solutions to the specific needs of each rural settlement.     

Buckling design of stiffened sheet-based inner core based on bifurcation analysis

In the structural design of the sandwich plate, the inner core plays a key role to have its maximum performance. A shaped pyramidal truss core is proposed in order to increase the strength and productivity of the sandwich core. In this paper, the design guidelines of the shaped pyramidal truss core, which is enhanced by forming a cross-section of an arc shape at the strut of the inner core, is described. The inner core is composed of a stiffened section and a transient section with a varying cross-section. The critical load for bifurcation in compressive instability is calculated using an analytical and FEM simulation. The analytical equation for the critical load of the shaped column is derived using the energy method. The various buckling modes (global, distortional, local) occur due to these effects. Therefore, complications induced by such effects must be taken into account in the design. Parametric studies for the stiffened core are conducted. The effect of geometric parameters is investigated for optimal design of the inner core and their influence have been discussed.     

Valorization of steel slag by a combined carbonation and granulation treatment

This work reports the results of a combined accelerated carbonation and wet granulation treatment applied to Basic Oxygen Furnace (BOF) steel slag with the aim of producing secondary aggregates for civil engineering applications and of storing CO₂ in a solid and thermodynamically stable form. The tests were carried out in a laboratory scale granulation device equipped with a lid and CO₂ feeding system. In each test, humidified slag (liquid/solid ratio of 0.12 l/kg) was treated for reaction times varying between 30 and 120 min under either atmospheric air or 100% CO₂. Under both conditions, the particle size of the treatment product was observed to increase progressively with reaction time; specifically, the d₅₀ values obtained for the products of the combined granulation and carbonation treatment increased from 0.4 mm to 4 mm after 30 min and to 10 mm after 120 min. Significant CO₂ uptake values (between 120 and 144 g CO₂/kg) were measured even after short reaction times for granules with diameters below 10 mm and for the coarser particle size fractions after reaction times of 90 min. The density, mineralogical composition and leaching behavior of the obtained granules were also investigated, showing that the combined granulation–carbonation process may be a promising option for BOF slag valorization, particularly in terms of decreasing the Ca hydroxide content of the slag. Another interesting finding was that the leaching behavior of the product of the combined treatment appeared to be significantly modified with respect to that of the untreated slag only for coarse uncrushed granules, an indication that the carbonation reaction occurs mainly on the outer layer of the formed granules.