Hybrid magnetic amphiphilic composites based on carbon nanotube/nanofibers and layered silicates fragments as efficient adsorbent for ethynilestradiol

In this work, hybrid magnetic amphiphilic composites were prepared by the catalytic growth of carbon nanotubes (CNTs) and nanofibers CNF on layered silicates fragments. SEM, TEM, Raman, XRD, Mössbauer, TG/DTA showed that CVD with CH₄ at 800 °C produced CNF and magnetic Fe cores fixed on the surface of microfragments of silicates layers. Due to the amphiphilic character, the composites can be easily dispersed in water and efficiently adsorb hydrophobic contaminant molecules. For example, the composites showed remarkable adsorption capacities for the hormone ethinylestradiol, e.g. 2–4 mg m^?2, compared to ca. 0.1 mg m^?2 obtained for high surface area activated carbon and multiwall CNT. These results are discussed in terms of a high hydrophobic exposed surface area of the CNT and CNF fixed on the layered silicates fragments surface. Moreover, the composites can be easily removed from water by a simple magnetic separation process.     

A matheuristic for the truck and trailer routing problem

In the truck and trailer routing problems (TTRPs) a fleet of trucks and trailers serves a set of customers. Some customers with accessibility constraints must be served just by truck, while others can be served either by truck or by a complete vehicle (a truck pulling a trailer). We propose a simple, yet effective, two-phase matheuristic that uses the routes of the local optima of a hybrid GRASP × ILS as columns in a set-partitioning formulation of the TTRP. Using this matheuristic we solved both the classical TTRP with fixed fleet and the new variant with unlimited fleet. This matheuristic outperforms state-of-the-art methods both in terms of solution quality and computing time. While the best variant of the matheuristic found new best-known solutions for several test instances from the literature, the fastest variant of the matheuristic achieved results of comparable quality to those of all previous method from the literature with an average speed-up of at least 2.5.     

Dipotassium Sodium Diantimonidoindate,K2Na[InSb2], a compound with the polyanion [In2Sb2Sb4/2]6−

The novel compound K₂Na[InSb₂] was synthesized from the elements at 900 K in sealed niobium ampoules. The compound forms plate-like crystals with silver metallic luster, which are very unstable in air and moisture. The crystal structure of K₂NaInSb₂ has been determined using single-crystal X-ray diffraction methods (space group Cmca (No. 64); a = 14.032(2), b = 16.399(3), c = 7.009(1) Å; Z = 8; Pearson symbol oC48). The structure contains pairs of edge-sharing InSb₄ tetrahedra which are linked to four other pairs via common vertices and form a two-dimensional [In₂Sb₂Sb_4/2]^6? anionic partial structure. The resulting pairs of tetrahedral holes are filled by Na⁺ cations. These [In₂Sb₂Sb_4/2]^6? layers are stacked along the b-axis and are interconnected by K⁺ cations. The whole structure can be considered as an ordered derivative of the KMnP structure (PbFCl type).     

Hybrid nanostructured materials with tunable magnetic characteristics

Novel titanium oxide (TiO₂) nanoparticles were fabricated via a modified propanol drying step. These nanoparticles were loaded with anti-cancer drug paclitaxel (PTX) to yield PTX-TiO₂ nanocomposites. The nanocomposites were characterized for their size and surface morphology employing nanoparticle tracking analysis (NTA) and scanning electron microscopy (SEM). The SEM images showed spherical particles with smooth surface and narrow size distribution of ~30–40 nm, which was also supported by NTA analysis data. The drug loading efficiency of the air-dried nanoparticles was observed to be ~63.61 % while those prepared through propanol-induced drying step showed ~69.70 %, thereby demonstrating higher efficiency of the latter. In vitro pH-dependent release of the loaded PTX was observed with higher release at acidic pH compared with physiological pH. Cell uptake studies suggested of time-dependent internalization of nanocomposites with significant improvement in uptake by increasing incubation time from 2 to 24 h, as evidenced by flow cytometry. Further, the cell viability as a measure of anti-cancer activity revealed that cell viability upon exposure to PTX only was 40.5 % while that of PTX-TiO₂ nanocomposite showed 21.6 % viability after 24 h, suggesting better anti-cancer efficacy of nanocomposites. Apoptosis studies revealed that cells treated with PTX-TiO₂ nanocomposites possessed more amount of apoptotic bodies as compared to those treated with PTX only.     

Design and synthesis of new N-(5-trifluoromethyl)-1H-1,2,4-triazol-3-yl benzenesulfonamides as possible antimalarial prototypes

A rational approach was used to synthesize a new set of 15 1H-1,2,4-triazol-3-yl benzenesulfonamide derivatives with the aim of developing new antimalarial lead compounds. These derivatives were prepared in yields between 50% and 62%, and their structures were elucidated using IR, 1H-, 13C-, 1?F-NMR, MS and elemental analysis. A docking study based on sulfonamides previously used against malaria identified trifluoromethyl-substituted derivatives to be the best lead compounds for new antimalarial drug development.     

K3Na26In48: An Intermetallic Phase with Large Pseudo-icosahedral Clusters and a Na46 Clathrate-I Network Enveloping a Covalent [In12] Cluster Framework

K₃Na₂₆In₄₈ was synthesized from the elements in sealed niobium ampoules (melted at 873 K; annealed at 573 K). The compound forms brittle crystals with silver metallic lustre, behaves as a metallic conductor, and is very sensitive to air and moisture. The crystal structure of K₃Na₂₆In₄₈ (cubic; space group Pm3 n,No. 223; a = 16.046(2) Å; Z = 2; Pearson symbol cP154) contains two empty icosahedral In and six hexagonal antiprismatic In indium clusters per unit cell. The latter are centered by Na atoms. All In₁₂ clusters are interconnected by 12 exo-bonds forming a covalent 3 D network (In—In = 2.912—3.149 Å). The remaining Na atoms form a Na₄₆ 3 D-network of the clathrate-I type with (2 + 6) cages, enveloping the In₁₂ clusters network. This novel structure can be regarded as a filled derivative of the clathrate-I structure: . The potassium atoms link the filled [NaIn] clusters to 1 D columns, and also form (6,4) net of the NbO type with Na atoms at bridging positions. The whole structure can also be described as a bcc packing of huge condensed A₁₂₂ clusters (16 Å diameter) which have nearly icosahedral symmetry and consist of several atomic shells. The bonding as well as the structural relationships to other phases are discussed in detail.     

The use of variable temperature 13C solid-state MAS NMR and GIPAW DFT calculations to explore the dynamics of diethylcarbamazine citrate

Experimental ¹³C solid-state magic-angle spinning (MAS) Nuclear Magnetic Resonance (NMR) as well as Density-Functional Theory (DFT) gauge-including projector augmented wave (GIPAW) calculations were used to probe disorder and local mobility in diethylcarbamazine citrate, (DEC)⁺(citrate)⁻. This compound has been used as the first option drug for the treatment of filariasis, a disease endemic in tropical countries and caused by adult worms of Wuchereria bancrofti, which is transmitted by mosquitoes. We firstly present 2D ¹³C─¹H dipolar-coupling-mediated heteronuclear correlation spectra recorded at moderate spinning frequency, to explore the intermolecular interaction between DEC and citrate molecules. Secondly, we investigate the dynamic behavior of (DEC)⁺(citrate)⁻ by varying the temperature and correlating the experimental MAS NMR results with DFT GIPAW calculations that consider two (DEC)⁺ conformers (in a 70:30 ratio) for crystal structures determined at 293 and 235 K. Solid-state NMR provides insights on slow exchange dynamics revealing conformational changes involving particularly the DEC ethyl groups.     

Exact approaches for lifetime maximization in connectivity constrained wireless multi-role sensor networks

In this paper, we consider the duty scheduling of sensor activities in wireless sensor networks to maximize the lifetime. We address full target coverage problems contemplating sensors used for sensing data and transmit it to the base station through multi-hop communication as well as sensors used only for communication purposes. Subsets of sensors (also called covers) are generated. Those covers are able to satisfy the coverage requirements as well as the connection to the base station. Thus, maximum lifetime can be obtained by identifying the optimal covers and allocate them an operation time. The problem is solved through a column generation approach decomposed in a master problem used to allocate the optimal time interval during which covers are used and in a pricing subproblem used to identify the covers leading to maximum lifetime. Additionally, Branch-and-Cut based on Benders’ decomposition and constraint programming approaches are used to solve the pricing subproblem. The approach is tested on randomly generated instances. The computational results demonstrate the efficiency of the proposed approach to solve the maximum network lifetime problem in wireless sensor networks with up to 500 sensors.     

K21–δNa2+δIn39 (δ = 2.8): A Cluster-Replacement Clathrate-II Structure with an Alkali Metal M136-Network

K_21–δNa_2+δIn₃₉ with δ = 2.82 was synthesized (melted at 973 K, annealed at 623 K) from the elements in sealed niobium ampoules. The compound forms prismatic crystals with silver metallic lustre and is unstable in air and moisture. The crystal structure of K_21–δNa_2+δIn₃₉ (orthorhombic; space group Pnma, No. 62; a = 17.844(5) Å, b = 17.192(3) Å, c = 25.078(7) Å; Z = 4; Pearson code oP248; δ = 2.82, obtained from the structure refinement) contains eight empty In icosahedra of two types, A (12 exo-bonds) and B (7 exobonds), and four open In₁₅ clusters (15 exo-bonds). The latter are centered by K atoms and belong to C units, which are defined as [K(Na₂M₃In₁₅)] heteroatomic clusters (M = K + Na). The spatial distribution of the In icosahedra A, B and heteroatomic clusters C is that of the atoms in the cubic Laves phase MgCu₂: MgCu₂ ? [K(Na₂M₃In₁₅)][In]₂. All the In_n clusters are interconnected by exo-bonds forming a covalent three-dimensional framework (d(In? In) = 2.832 to 3.301 Å). The remaining alkali metal atoms build up a three-dimensional M₁₃₆ network of the clathrate-II type with (16 + 8) cages, which envelopes the In icosahedra and [K(Na₂M₃In₁₅)] clusters. This structure can be described as a cluster-replacement derivative of the clathrate-II structure: (H₂S)₁₆(CCl₄)₈ · (H₂O)₁₃₆ ? [In]₁₆[K(M₅In₁₅)]₈M₁₃₆, and is one member of a novel hierarchical structure family, based upon cluster-replacement. The bonding as well as the structural relationships to other phases are discussed.